Paul von Ragué Schleyer
Graham Perdue Professor
The University of Georgia

TOP

2000

983. Are Oxocarbon Dianions Aromatic? Paul von Ragué Schleyer, Katayoun Najafian, Boggavarapu Kiran, and Haijun Jiao, J. Org. Chem. 2000, 65, 426-431.

984. Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C₆H₅CCCH₃,X¹A’) formation from reaction of C₆H₅(X²A₁) with methylacetylene, CH₃CCH (X¹A₁). R.I. Kaiser, O. Asvany, Y.T. Lee, H.F. Bettinger, P.v.R. Schleyer, H.F. Schaefer III., J. Chem. Phys. 2000, 112, 4994-5001.

985. Theoretical Study of Tetramethyl and Tetra-t-butyl Substituted Cyclobutadiene and Tetrahedrane. Metin Balci, Michael L. McKee, Paul von Rague Schleyer. J. Phys. Chem. A. 2000, 104, 1246.

986. Trishomoaromatic dianions of 1,3,5-triboracyclohexanes. Wolfgang Losslein, Hans Pritzkow, Paul von Ragué Schleyer, Larry Schmitz, Walter Siebert. Angew. Chem. Int. Ed. 2000, 39, 1276, Angew. Chem. 2000, 112, 1333-1335.

987. Calculated Properties and Ring-Chain Rearrangements of Triphosphirane (P₃H₃). Minh Tho Nguyen, Alk Dransfeld, Luc Landuyt, Luc G. Vanquickenborne, and Paul v. R. Schleyer. Eur. J. Inorg. Chem. 2000, 103-112.

988. The Structure of arachno-[B₆H₁₁], at 25°C in (CD₃)₂O, is resolved via the ab initio/IGLO-GIAO/NMR procedure. M. Hofmann, P. v. R. Schleyer, R. E. Williams, Inorg. Chem. 2000, 39, 1066-1070.

989. Bishomoaromatic 1,2,4-Triboracyclopentane Dianions: Strong Three-Center, Two-Electron Bonds between Three Boron Atoms. David Scheschkewitz, Abolfazl Ghaffari, Peter Amseis, Markus Unverzagt, Govindan Subramanian, Matthias Hofmann, Paul von Ragué Schleyer, Henry F. Schaefer III., Gertraud Geiseler, Werner Massa und Armin Berndt. Angew. Chem. Int. Ed. 2000, 39, 1272-1275, Angew. Chem. 2000, 112, 1329-1332.

990. Does Cr(CO)3 Complexation Reduce the Aromaticity of Benzene? Paul von Ragué Schleyer, Boggavarapu Kiran, Dan V. Simion, and Ted S. Sorensen. J. Am. Chem. Soc. 2000, 122, 510-513.

991. Ab initio models for six-center multiple proton exchange and ion pair formation assisted by Lewis acids. van Eikema Hommes N.J.R., Heidrich D., Schleyer P.v.R., J Mol. Mod. 2000, 6, 563-574.

992. Demonstration of Chiral Enantiomerization in a Four-Atom Molecule. Paul von Ragué Schleyer, Michael Mauksch, Angew. Chem. Int. Ed. 2000, 39, 2756-2758, Angew. Chem. 2000, 112, 2879-2881.

993. Ab initio study of the hypercloso boron hydrides B_nH_n and B_nH_n^(-). Exceptional stability of neutral B₁₃H₁₃. McKee M.L., Wang Z.X., Schleyer P. v. R., J. Am. Chem. Soc. 2000, 122, 4781-4793.

994. Ab initio calculations of closo-alane and gallane A₆H₆^(2-) and A₁₂H₁₂^(2-) anions and Al₁₂H₁₂L salts with L = Li+, Na+, Be2+, Mg2+, Al+, Al3+ and H+ cations coordinated inside and outside the icosahedral Al-12 cluster. Charkin O.P., Klimenko N.M., Schleyer P.v.R., Russ. J. Inorg. Chem. 2000, 45, 1539-1551.

995. The reaction of benzene with a ground state carbon atom, C(³P_j). Bettinger H.F., Schleyer P.v.R., Schaefer H.F., Schreiner P.R., Kaiser R.I., Lee Y.T., J. Chem. Phys. 2000, 113, 4250-4264.

996. Why are carboxylic acids stronger acids than alcohols? The electrostatic theory of Siggel-Thomas revisited. Burk P., Schleyer P.v.R., J Mol. Struc.-Theochem 2000, 505, 161-167.

997. Direct transformations of ketones to gamma-unsaturated thiols via [2,3]-sigmatropic rearrangement of allyl sulfinyl carbanions: A combined experimental and computational study. Fokin A.A., Kushko A.O., Kirij A.V., Yurchenko A.G., Schleyer P.v.R., J. Org. Chem. 2000, 65, 2984-2995.

998. Which electron count rules are needed for four-center three-dimensional aromaticity? Fokin A.A., Kiran B., Bremer M., Yang X.M., Jiao H.J., Schleyer P.v.R., Schreiner P.R., Chem. Eur. J. 2000, 6, 1615-1628.

999. Synthesis and molecular structure of 1,12-dicarba-closo-dodecaborane(12)- 1,12-dithiol, 1,12-(SH)₂-1,12-C₂B₁₀H₁₀, in the gaseous phase, determined by electron diffraction and ab initio calculations, geometrical consequences of three-dimensional aromaticity in carbaboranes 1,12-X-2-1,12-C₂B₁₀H₁₀. Hnyk D., Holub J., Hofmann M., Schleyer P.v.R., Robertson H.E., Rankin D.W.H., J. Chem. Soc.-Dalton Transactions 2000, 4617-4622.

1000. Planar hexacoordinate carbon: A viable possibility. Exner K., Schleyer P.v.R., Science 2000, 290, 1937-1940.

1001. Distortion by hyperconjugation and by formation of a three-center-two-electron bond between three boron atoms. A. Berndt, T. Happel, Y. Sahin, G. Geiseler, W. Massa, M. Hofmann and P. von R. Schleyer, Spec. Publ. - R. Soc. Chem. 2000, 253, 485-492.

1002. Gas-phase reactions of nido-1-methylpentaborane with propyne and 2-pentyne. Formation of B-alkyl nido and close carbaboranes. Fox M.A., Greatrex R., Hofmann M., Schleyer P.v.R., J. Organomet. Chem. 2000, 614, 262-268.

TOP

2001

1003. Reaction of the ethynyl radical, C₂H, with methylacetylene, CH₃CCH, under single collision conditions: Implications for astrochemistry. Frank Stahl, Paul von Ragué Schleyer, H. F. Bettinger, R. I. Kaiser, Y. T. Lee, and H. F. Schaefer III, J. Chem. Phys. 2001, 114, 3476-3487.

1004. Chemical dynamics of d1-methyldiacetylene (CH₃CCCCD, X¹A₁) and d1-ethynylallene (H₂CCCH(C₂D), X¹A') formation from reaction of C₂D(X ²S⁺) with methylacetylene, CH₃CCH(X¹A₁). R. I. Kaiser, C. C. Chiong, O. Asvany, Y. T. Lee, F. Stahl, P. von R. Schleyer, and H. F. Schaefer III, J. Chem. Phys. 2001, 114, 3488-3496.

1005. Ab initio calculations of X@A₍₁₂₎H₍₁₂₎^(2-) closo alane and gallane anions with X atoms of inert gases or halogens inside the icosahedral [Al-12] and [Ga-12] clusters. O. P. Charkin , N. M. Klimenko , D. Moran, A. M. Mebel, and P. v. R. Schleyer, Russ. J. Inorg. Chem. 2001, 46, 110-120.

1006. A New Strategy To Achieve Perfectly Planar Carbon Tetracoordination. Zhi-Xiang Wang, Paul von Ragué Schleyer, J. Am. Chem. Soc. 2001, 123, 994-995.

1007. Effective Monkey Saddle Points and Berry and Lever Mechanisms in the Topomerization of SF₄ and Related Tetracoordinated AX₄ Species. Michael Mauksch, Paul von Ragué Schleyer, Inorg. Chem. 2001, 40, 1756-1769.

1008. Theoretical Bond Energies: A Critical Evaluation. Kai Exner, Paul von Ragué Schleyer, J. Phys. Chem. A 2001, 105 (13), 3407-3416.

1009. Empirical and ab Initio Energy / Architecural Patterns for 73 nido-6[V]-Carborane Isomers, from B₆H₉^- to C₄B₂H₆. M. Hofmann, M.A. Fox, R. Greatrex, P.v.R. Schleyer, R.E. Williams, Inorg. Chem. 2001, 40, 1790-1801.

1010. The Almost Bottleable Triplet Carbene: 2,6-dibromo-4-tert-butyl- 2',6'-bis(trifluoromethyl)-4'-isopropyldiphenylcarbene. H. Lee Woodcock, Damian Moran, Paul von Ragué Schleyer, and Henry F. Schaefer III , J. Am. Chem. Soc. 2001, 123, 4331-4335.

1011. A Theoretical Prediction of Potentially Observable Lithium Compounds with Planar Tetracoordinate Carbons. Zhi-Xiang Wang, Thanathu Krishnan Manojkumar, Chaitanya Wannere, and Paul v. R. Schleyer, Org. Let. 2001, 3 (9), 1249-1252.

1012. Triplet states of carbenium and silylium cations. Igor S. Ignatyev, Henry F. Schaefer III, Paul von Ragué Schleyer, Chem. Phys. Lett. 337 (2001) 158-168.

1013. Tertiary cyclohexyl cations. Definitive evidence of the existence of isomeric structures (hyperconjomers). Arvi Rauk, Ted S. Sorensen, Paul von Ragué Schleyer, J. Chem. Soc. Perkin Trans. 2 2001, 869-874.

1014. Construction Principles of "Hyparenes": Families of Molecules with Planar Pentacoordinate Carbons. Zhi-Xiang Wang, Paul v. R. Schleyer, Science, 2001, 292, 2465-2469.

1015. Dissected Nucleus-Independent Chemical Shift Analysis of p-Aromaticity and Antiaromaticity. Paul v. R. Schleyer, Mariappan Manoharan, Zhi-Xiang Wang, Boggavarapu Kiran, Haijun Jiao, Ralph Puchta, and Nicolaas J. R. van Eikema Hommes, Org. Lett. 2001, 3 (16), 2465-2468. [PDF]

1016. Are the Six-Membered l5-Phosphorins Aromatic or Ylidic? Zhi-Xiang Wang, Paul v. R. Schleyer, Helv. Chim. Acta 2001, 84, 1578-1600.

1017. Reduction of 1,3,5-Triboracyclohexanes and related 1,3,5-Triboraalkanes with Alkali Metals to Trishomoaromatic Aggregates - Tetrameric Lithium and Sodium, and Polymeric Sodium and Potassium Trishomoaromatic Cyclotriborate Compounds. Wolfgang Lößlein, Hans Pritzkow, Paul v. R. Schleyer, Lawrence R. Schmitz, Walter Siebert, Eur. Inorg. Chem. 2001, 1949-1956.

1018. T_h-symmetrical N₈(C=C)₆ and P₈(C=C)₆, an Extraordinary Contrast in Heterofullerene Stability. Roger W. Alder, Jeremy N. Harvey, Paul v. R. Schleyer, Damian Moran, Org. Let. 2001, 3 (21), 3233-3236.

1019. A combined crossed molecular beam and ab initio investigation of C₂ and C₃ elementary reactions with unsaturated hydrocarbons - pathways to hydrogen deficient hydrocarbon radicals in combustion flames. Ralf I. Kaiser, Trung N. Le, Thanh L. Nguyen, Alexander M. Mebel, Nadia Balucani, Yuan T. Lee, Frank Stahl, Paul v. R. Schleyer, Henry F. Schaefer III., Faraday Discuss. 2001, 119, 51-66.

1020. The Acenes: Is there a Relationship between Aromatic Stabilization and Reactivity? Paul v. R. Schleyer, Mariappan Manoharan, Haijun Jiao and Frank Stahl, Org. Lett. 2001, 3 (23), 3643-3646.

1021. Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups Ned H. Martin, Justin D. Brown, Kimberly H. Nance, Henry F. Schaefer, III, Paul v. R. Schleyer, Zhi-Xiang Wang, and H. Lee Woodcock, Org. Lett. 2001, 3 (24), 3823-3826.

1022. Theoretical aspects of compounds containing Si, Ge, Sn and Pb. Miriam Karni, Yitzhak Apeloig, Jürgen Kapp, Paul von Ragué Schleyer in The chemistry of organic silicon compounds, Vol. 3, Ed: Z. Rappoport and Y. Apeloig, John Wiley & Sons, 2001, pp. 1-163.

1023. Theoretical Study of Icosahedral closo-Borane, -Alane, and -Gallane Dianions (A₁₂H₁₂^2-, A = B, Al, Ga) with Endohedral Noble Gas Atoms (Ng = He, Ne, Ar, and Kr) and Their Lithium Salts (Li[Ng@A₁₂H₁₂]^- and Li₂[Ng@A₁₂H₁₂]). O. P. Charkin, N. M. Klimenko, D. Moran, A. M. Mebel, D. O. Charkin, P. v. R. Schleyer, Inorg. Chem. 2001, 40 (27), 6913-6922.

1024. Special Issue on Aromaticity. Introduction P. v. R. Schleyer, Chem. Rev. 2001, 101, 1115-1117.

TOP

2002

1025. A carbon-free sandwich complex [(P-5)₂Ti]^2-. E. Urnezius, W. W. Brennessel, C. J. Cramer, J. E. Ellis, and P. v. R. Schleyer, Science 2002, 295, 832-834.

1026. A combined crossed-beam, ab initio, and Rice-Ramsperger-Kassel-Marcus investigation of the reaction of carbon atoms C(³P_j) with benzene, C₆H₆(X¹A_1g) and d₆-benzene, C₆D₆(X¹A_1g). I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. v. R. Schleyer, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 2002, 116 (8), 3248-3262.

1027. To what extent can aromaticity be defined uniquely? Cyranski MK, Krygowski TM, Katritzky AR, Schleyer, PvR, J. Org. Chem. 2002, 67 (4): 1333-1338.

1028. Strain and reactivity: Electrophilic addition of bromine and tribromide salts to cyclic allenes. Chiappe C, De Rubertis A, Detert H, Lenoir D, Wannere CS, Schleyer PvR, Chem. - Eur. J. 2002, 8 (4): 967-978.

1029. Ab initio calculations of linear and cyclic forms of molecules and ions of MY2 dichalcogenides with 16 valence electrons. Charkin OP, Klimenko NM, Schleyer PvR, Russ. J. Inorg. Chem. 2002, 47 (2): 231-239.

1030. Aromaticity of the Bergman, Myers-Saito, Schmittel, and directly related cyclizations of enediynes. Stahl F, Moran D, Schleyer PV, Prall M, Schreiner PR, J. Org. Chem. 2002, 67 (5): 1453-1461 .

1031. Stability and aromaticity of the cyclopenta-fused pyrene congeners. Havenith RWA, Jiao HJ, Jenneskens LW, van Lenthe JH, Sarobe M, Schleyer PV, Kataoka M, Necula A, Scott LT, J. Am. Chem. Soc. 2002, 124 (10), 2363-2370.

1032. Reaction of phenyl radicals with propyne. Vereecken L, Peeters J, Bettinger HF, Kaiser RI, Schleyer PV, Schaefer HF, J. Am. Chem. Soc. 2002, 124 (11), 2781-2789.

1033. Structures, stabilities, and ionization potentials of dodecahedrane endohedral complexes. Moran D, Stahl F, Jemmis ED, Schaefer HF, Schleyer PV, J. Phys. Chem. A 2002, 106 (20), 5144-5154.

1034. Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals C₂D(X (2)Sigma(+)) with acetylene, C₂H₂(X (1)Sigma(+)(g)): Dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formation. Kaiser RI, Stahl F, Schleyer PV, Schaefer HF, Phys. Chem. Chem. Phys 2002, 4 (13): 2950-2958.

1035. Can bridged 1,6-X-[10]annulenes (X = SiH₂, SiMe₂, PH, and S) exist? Jiao HJ, Hommes NJRV, Schleyer PV, Org. Lett. 2002, 4 (14): 2393-2396.

1036. Reactions of ethynyl radicals as a source of C₄ and C₅ hydrocarbons in Titan's atmosphere. F. Stahl, P.v.R. Schleyer, H.F. Schaefer III and R.I. Kaiser, Planetary and Space Science 2002, 50 (7-8): 685-692

1037. Steric hindrance as a mechanistic probe for olefin reactivity: Variability of the hydrogenic canopy over the isomeric adamantylideneadamantane/ sesquihomoadamantene pair (a combined experimental and theoretical study). Rathore R, Lindeman SV, Zhu CJ, Mori T, Schleyer PVR, Kochi JK, J. Org. Chem. 2002, 67 (15): 5106-5116.

1038. Magnetic properties and aromaticity of o-, m-, and p-benzyne. De Proft, F, Schleyer, PvR, van Lenthe, JH, Stahl, F, Geerlings, P, Chem. - Eur. J. 2002, 8 (15): 3402-3410.

1039. Recommendations for the evaluation of aromatic stabilization energies. Schleyer PvR, Puhlhofer, F, Org. Lett. 2002, 4 (17): 2873-2876.

1040. Resurrection of neutral tris-homoaromaticity. Stahl F, Schleyer PvR, ,Jiao HJ, Schaefer, HF, Chen, KH, Allinger, NL, J. Org. Chem. 2002, 67 (19): 6599-6611.

1041. Aromaticity with a twist: Mobius [4n]annulenes. Castro C, Isborn CM, Karney WL, Mauksch M, Schleyer PvR, Org. Lett. 2002, 4 (20): 3431-3434.

1042. The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures. Wang ZX, Schleyer PvR, J. Am. Chem. Soc. 2002, 124 (40): 11979-11982.

1043. Planar Hypercoordinate Carbons Joined: Wheel-Shaped Molecules with CC Axles. Wang ZX, Schleyer PvR, Angew. Chem. Int. Ed. 2002, 41 (21): 4082-4085. Angew. Chem. 2002, 114, 4256-4259

1044. Spherical Homoaromaticity. Chen, Z, Jiao, H, Hirsch, A, Schleyer, PvR, Angew. Chem. Int. Eng. Ed. 2002, 41 (22): 4309-4312. Angewandte Chemie, 2002, 114 , 4485-4488

1045. Theoretical Study of Complexes of Closo-Borane, Alane, and Gallane Anions with Cations of Light Metals Inside and Outside of Icosahedral Clusters  [A₁₂H₁₂^2-] (A = B, Al, and Ga). Charkin, O. P., Klimenko, N. M., Moran, D., Mebel, A. M., Charkin, D. O., Schleyer, P. v. R., J. Phys. Chem. A. 2002, 106 (47), 11594-11602.

1046. B₄(CO)₂: A New, Observable σ-π Diradical. Zhou, M., Xu, Q., Wang, Z.-X., Schleyer, P. v. R., J. Am. Chem. Soc. 2002, 124 (50), 14854-14855. 

1047. Diels-Alder Reaction of Phosphaethene with 1,3-Dienes: An ab Initio Study. Wannere, C. S., Bansal, R. K., Schleyer, P. v. R., J. Org. Chem., 2002, 67 (26), 9162-9174.

1048. 2-Pyridinethiol/2-Pyridinethione Tautomeric Equilibrium. A Comparative Experimental and Computational Study. Moran, D., Sukcharoenphon, K., Puchta, R., Schaefer, H. F., III, Schleyer, P. v. R., Hoff, C. D., J. Org. Chem., 2002,67 (25), 9061-9069.

TOP

2003

1049. σ-Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Membered Rings. Moran, D., Manoharan, M., Heine, T., Schleyer, P. v. R. Org. Lett. , 2003, 5 (1), 23-26.

1050. Cyclopentadiene Annulated Polycyclic Aromatic Hydrocarbons: Investigations of Electron Affinities. Gonzales, J. M., Barden, C. J., Brown, S. T., Schleyer, P. v. R., Schaefer, H. F., Li, Q. S. J. Am. Chem. Soc. 2003, 125 (4), 1064-1071.

1051. How do Ring Currents Affect H-1 NMR Chemical Shifts? Wannere, C. S., Schleyer, P. v. R. Org. Lett. 2003, 5 (5), 605-608.

1052. Facts and Artifacts about Aromatic Stability Estimation. Cyranski, M. K., Schleyer, P. v. R., Krygowski, T. M., Jiao, H. J., Hohlneicher, G. Tetrahedron, 2003, 59 (10), 1657-1665.

1053. Ionization Potentials and Structures of Small Indium Monoxide Clusters. Janssens, E., Neukermans, S., Vanhoutte, F., Silverans, R. E., Lievans, P., Navarro-Vazquez, A., Schleyer, P. v. R. J. Chem. Phys. 2003, 118 (13), 5862-5871.

1054. How Aromatic are Large (4n+2) p Annulenes? Wannere, C. S., Schleyer, P. v. R. Org. Lett. 2003, 5 (6), 865-868.

1055. Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C₂₀H₂₀ and XC₂₀H₂₀, X=H⁺, H, N, P, C^-, Si^-, O⁺, S⁺) Chen, Z.F., Jiao, H.J., Moran, D., Hirsch, A., Thiel, W., Schleyer, P. v. R. J. Phys. Chem. A 2003, 107 (12), 2075-2079.

1056. Monocyclic Boron Carbonyls: Novel Aromatic Compounds. Wu, H. S., Jiao, H. J., Wang, Z. X., Schleyer, P. v. R. J. Am. Chem. Soc. 2003, 125 (15), 4428-4429.

1057. The Structure and Stability of Si₆₀ and Ge₆₀ Cages: A Computational Study. Chen, Z., Jiao, H., Seifert, G., Horn, A. H. C., Yu, D., Clark, T., Thiel, W., Schleyer, P. v. R. J. Comp. Chem., 2003, 24 (8), 948-953.

1058. To What Extent can Nine-membered Rings be Aromatic? Schleyer, P. v. R., Nyulaszi, L., Karpati, T. Eur. J. Org. Chem., 2003, (10), 1923-1930.

1059. Towards Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons. Moran, D., Stahl, F., Bettinger, H. F., Schaefer, H. F., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125 (22), 6746-6752.

1060. Fullerene Anions of Different Sizes and Shapes: A C-13 NMR and Density-functional Study. Sternfeld, T., Thilgen, C., Chen, Z. F., Siefken, S., Schleyer, P. v. R., Thiel, W., Diederich, F., Rabinovitz, M. J. Org. Chem., 2003, 68 (12), 4850-4854.

1061. On the Stability of Large [4n]Annulenes. Wannere, C. S., Moran, D., Allinger, N. L., Hess, B. A., Jr., Schaad, L. J., Schleyer, P. v. R. Org. Lett. 2003, 5 (17), 2983-2986.

1062. Elementary Reactions of Phenyl Radicals, C₆H₅, with C₃H₄ Isomers, and of Benzene, C₆H₆, with Atomic Carbon in Extraterrestial Enviornments. Kaiser, R. I., Vereecken, L., Peeters, J., Bettinger H. F., Schleyer, P. v. R., Schaefer, H. F. Astron. Astrophys. 2003, 406 (2), 385-391.

1063. Experimental and Theoretical Characterization of a Triplet Boron Carbonyl Compound: BBCO. Zhou, M. F., Wang, Z. X., Schleyer, P. v. R., Xu, Q. Chem. Phys. Chem. 2003, 4 (7), 763-766.

1064. Aromatic Stabilization in Heterofullerenes C₄₈X₁₂ (X=N,P,B,Si). Chen, Z., Jiao, H., Moran, D., Hirsch, A., Thiel, W., Schleyer, P. v. R. J. Phys. Org. Chem., 2003, 16, 726-730.

1065. Model Studies on the Electrophilic Substitution of Methane with Various Electrophiles E (E=NO2+, F+, Cl+, Cl3+, HBr2+, HCO+, OH+, H2O-OH+, and Li+). Schreiner, P. R., Fokin, A. A., Schleyer, P. v. R., Scaefer H. F. Fundamental World of Quantum Chemistry, 2003, 2, 349-375.

1066. Stability and Three-Dimensional Aromaticity of closo-NBn-1Hn Azaboranes, n=5-12. Najafian, K., Schleyer, P. v. R., Tidwell, T. T. Inorg. Chem.  2003, 42, 4190-4203.

1067. A "Sea Urchin" Family of Boranes and Carboranes: The 6m+2n Electron Rule. Wang, Z. X., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125 (35), 10484-10485.

1068. Neutral Bishomoaromatic Semibullvalenes. Wu, H. S., Jiao, H., Wang, Z. X., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125 (35), 10524-10525.

1069. Experimental and Theoretical Characterization of H₂OOO+. Zhou, M., Zeng, A., Wang, Y., Kong, Q., Wang, Z. X., Schleyer, P. v. R. J. Am. Chem. Soc. 2003, 125 (38), 11512-11513.

1070. Aromaticity and Antiaromaticity in Fulvenes, Ketocyclopolyenes, Fulvenones, and Diazocyclopolyenes. Najafian, K., Schleyer, P. v. R., Tidwell, T. T. Org. Biomol. Chem., 2003, 1, 3410-3417.

1071. On the Viability of Small Endohedral Hydrocarbon Cage Complexes: X@C₄H₄, X@C₈H₈, X@C₈H₁₄, X₂C₁₀H₁₆, X@C₁₂H₁₂, and X@C₁₆H₁₆. Moran, D., Woodcock, H. L., Chen, Z., Schaefer, H. F., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125 (37), 11442-11451.

1072. Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts. Heine, T., Schleyer, P. v. R., Corminboeuf, C., Seifert, G., Reviakine, R., Weber, J. J. Phys. Chem. A, 2003, 107 (33), 6470-6475.

1073. Lithium. Schleyer, P. v. R.. Chem. & Eng. News, September 8, 2003, 36.

1074. Molecular Structures, Thermochemistry, and Electron Affinities for the Dichlorine Oxides: Cl₂On/Cl₂On- (n=1-4). Li, Q., Lu, S, Xie, Y., Schleyer, P. v. R., Schaefer, H. F. Int. J. Quant. Chem., 2003, 95, 731-757.

1075. A Theoretical and Structural Investigation of Thiocarbon Anions. Chen, Z, Sutton, L. R., Moran, D., Hirsch, A., Thiel, W., Schleyer, P. v. R. J. Org. Chem., 2003, 68, 8808-8814.

1076. Do All-Metal Antiaromatic Clusters Exist?. Chen, Z, Corminboeuf, C., Heine, T., Bohmann, J., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125, 13930-13931.

1077. Two-Electron Homoaromatics with Heteroatom Bridges. Sahin, Y., Ziegler, A., Happel, T., Meyer, H., Bayer, M. J., Pritzkow, H., Massa, W., Hofmann, M., Schleyer, P. v. R., Siebert, W., Berndt, A. J. Organomet. Chem., 2003, 680, 244-256.

1078. Importance of Electronic Delocalization on the C-N Bond Rotation in HCX(NH₂) (X=O, NH, CH₂, S, and Se). Mo, Y., Schleyer, P. v. R., Wu, W., Lin, M., Zhang, Q., Gao, J. J. Phys. Chem. A, 2003, 107, 10011-10018.

1079. Increased Reactivity of the Cr(CO)₃(C₅Me₅) Radical with Thiones versus Thiols: A Theoretical and Experimental Investigation. Sukcharoenphon, K., Moran, D., Schleyer, P. v. R., McDonough, J. E., Abboud, K. A., Hof, C. D. Inorg. Chem., 2003, 42, 8494-8503.

1080. Spherical Sila- and Germa-Homoaromaticity. Chen, Z. F., Hirsch, A., Nagase, S., Thiel, W., Schleyer, P. v. R. J. Am. Chem. Soc., 2003, 125, 15507-15511.

1081. A Threefold AlH2-Coordinated Carbon Atom as Part of the First Carbaalanate.  Andreas Stasch, Herbert W. Roesky, Schleyer, P. v. R., Joerg Magull. Angewandte Chemie International Edition, 2003, 42, 5507-5509.
        Ein dreifach AlH2-koordiniertes Kohlenstoffatom als Teil eines Carbaalanats. Andreas Stasch, Herbert W. Roesky, Paul von Ragué Schleyer, J?rg Magull. Angewandte Chemie, 2003, 15, 5665-5667

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2004

1082. Induced Magnetic Fields in Aromatic [n]-Annulenes - Interpretation of NICS Tensor Components. Corminboeuf, C., Heine, T., Seifert, G., Schleyer, P. v. R., Weber, J. Phys. Chem. Chem. Phys., 2004, 6, 273-276.

1083. Theoretical Studies on the Smallest Fullerene: from Monomer to Oligomers and Solid States. Chen, Z., Heine, T., Jiao, H., Hirsch, A., Thiel, W., Schleyer, P. v. R. Chem. Eur. J. 2004, 10, 963-970.

1084. Ring Currents as Probes of the Aromaticity of Inorganic Monocycles : P₅^-, As₅^-, S₂N₂, S₃N₃^-, S₄N₃⁺, S₄N₄²⁺, S₅N₅⁺, S₄²⁺ and Se₄²⁺. De Proft, F., Fowler, P. W., Havenith, R. W. A., Schleyer, P. v. R., Van Lier, G., Geerlings, P. Chem. Eur. J. 2004, 10, 940-950.

1085. Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study. Chen, Z., Nagase, S., Hirsch, A., Haddon, R. C., Thiel, W., Schleyer, P. v. R. Angew. Chem. Int. Ed., 2004, 43, 1552-1554. Angew. Chem. 2004, 116 , 1578-1580

1086. Antiaromaticity in Bare Deltahedral Silicon Clusters Satsifiying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity and High Symmetry. King, R. B., Heine, T., Corminboeuf, C., Schleyer, P. v. R. J. Am. Chem. Soc., 2004, 162, 430-431.

1087. Binding Energies of Small Lithium Clusters (Li-n) and Hydrogenated Lithium Clusters (LinH). Wheeler, S. E., Sattelmeyer, K. W., Schleyer, P. v. R., Schaefer, H. F. J. Chem. Phys., 2004, 120, 4683-4689.

1088. Aromaticity of Four-Membered-Ring 6 pi-electron Systems: N₂S₂ and Li₂C₄H₄. Jung, Y. S., Heine, T., Schleyer, P. v. R., Head-Gordon, M. J. Am. Chem. Soc., 2004, 126, 3132-3138.

1089. Extremely Stable Metal-Encapsulated AlPb₁₀⁺ and AlPb₁₂⁺ Clusters: Mass Spectrometric Discovery and Density Functional Theory Study. Neukermans, S., Janssens, E., Chen, Z. F., Silverans, R. E., Schleyer, P. v. R., Lievens, P. Phys. Rev. Lett. 2004, 92.

1090. Hyperconjugation Effect in Substituted Methyl Boranes: An Orbital Deletion Procedure Analysis. Mo, Y. R., Jiao, H. J., Schleyer, P. v. R. J. Org. Chem., 2004, 69, 3493-3499.

1091. Aromaticity: The Alternating C-C Bond Length Structures of [14]-, [18]-, and [22] Annulene. Wannere, C. S., Sattelmeyer, K. W., Schaefer, H. F., Schleyer, P. v. R. Angew. Chem. Int. Ed. 2004, 43, 4296-4302

1092. Sir John A. Pople, 1925-2004. Frenking, G., Schleyer, P. v. R., Allinger, N. L., Jorgensen, W. L., Brooks, C. L., Nakatsuji, H., Schreiner, P. R. J. Comp. Chem., 2004, 25.

1093. Structure and Bonding in the Omnicapped Truncated Tetrahedral Au₂₀ Cluster: Analogies between Gold and Carbon Cluster Chemistry. King, R. B., Chen, Z. F., Schleyer, P. v. R. Inorg. Chem. 2004, 43, 4564-4566.

1094. Theory and Concepts in Main-Group Cluster Chemistry. ( R. Bruce King and Paul v. R. Schleyer). In " Molecular Clusters of the Main Group Elements " Matthias Driess, Heinrich Noeth (Eds.), WILEY-VCH, 2004, Page 1-33

1095. Zwitterionic ''Neutral'' and ''Anionic'' Carbocation Analogs (Chaitanya S. Wannere, Zhongfang Chen, and Paul v. R. Schleyer ).In " Carbocation Chemistry " George A.Olah, G.K.Surya Prakash(Eds.), WILEY-VCH, 2004, Page 43-71

1096. Aromaticity Indices from Magnetic Schieldings (Zhongfang Chen, Thomas Heine, Paul v. R. Schleyer and Dage Sundholm). In " Calculation of NMR and EPR Parameters, Theory and Applications " M. Kaupp, M. Buehl, V. G. Malkin (Eds.), WILEY-VCH, 2004, Page 395-407.

1097. Study on the optical and magnetic properties of C₄₈N₁₂ azafullerene isomers. Feng Long Gu, Zhongfang Chen, Haijun Jiao, Wei Quan Tian, Yuriko Aoki, Walter Thiel, Paul von Rague Schleyer. Phys. Chem. Chem. Phys., 2004, 6, 4566-4570

1098. Theoretical Study of Isomerism in Alanes LAl₁₂H₁₂ with Metal Cations Inside and Outsideof the Icosahedral Anion Al₁₂H₁₂^2-. O. P. Charkin, N. M. Klimenko, D. O. Charkin,A. M. Mebel, and P. v. R. Schleyer. Russ. J. Inorg. Chem, , 2004, Vol. 49, No. 10, pp. 1536–1546. Translated from Zhurnal Neorganicheskoi Khimii, 2004, Vol. 49, No. 10, pp. 1659–1669.

1099. Properties of fullerene[50] and D5h decachlorofullerene[50]: A Computational Study. Xin Lu, Zhongfang Chen,* Walter Thiel, P. v. R. Schleyer, Rongbin Huang, Lansun Zheng . J. Am. Chem. Soc. 2004,126, 14871-14878

1100. How Large Is the Conjugative Stabilization of Diynes? Jarowski, P. D., Wodrich, M. D., Wannere, C. S., Schleyer, P. v. R., Houk, K. N. J. Am. Chem. Soc. (Communication), 2004, 126(46),15036-15037.

1101. 12+1 Is a lucky number: highly symmetric doped clusters. Neukermans, S., Janssens, E., Wang, X., Veldeman, N.,,Chen, Z., Schleyer, P. v. R., Silverans, R.E., Lievens, P. Physicalia Magazine 2004, 26(3), 319-332.

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2005

1102. Theoretical Study of the Isomerism of Stepwise-Hydrogenated Aluminum Clusters Al₁₃H^-_2n
(n = 0–6 ) with the Centered Icosahedral Al₁₃ Framework .O. P. Charkin, N. M. Klimenko, D. O. Charkin ,A. M. Mebel, P. v. R. Schleyer. Russian Journal of Inorganic Chemistry, 2005, 50(1), 50–60. Translated from Zhurnal Neorganicheskoi Khimii, 2005, 50(1), 54–64.

1103. Are Stone-Wales Defect Sites Always More Reactive Than Perfect Sites in the Sidewalls of Single-Wall Carbon Nanotubes? Lu, X., Chen, Z., Schleyer, P. v. R., J. Am. Chem. Soc., (Communication), 2005, 127(1), 20-21.[PDF]

1104. The alkylethynyl radicals, .C≡C_C_nH_2n + 1 (n = 1?4), and their anions.Raj K. Sreeruttun, R. K.; Ramasami, P.; Yan, G.; Wannere, C. S.; Schleyer, P. v. R.; Schaefer, H. F. International Journal of Mass Spectrometry, 2005, 241,295–304.[PDF]

1105 . Aromatic Boron Wheels with More than One Carbon Atom in the Center: C₂B₈, C₃B₉³⁺, and C₅B₁₁⁺ . S. Erhardt, G. Frenking, Z. Chen, Paul v. R. Schleyer, Angew.Chem.Int.Ed. 2005, 44, 1078-1082 [PDF]

1106. Structural Trends in Transition Metal Cation-Acetylene Complexes Revealed through the C-H Stretching Fundamentals. Richard S. Walters, Paul v. R. Schleyer, Clemence Corminboeuf, and Michael A. Duncan. J. Am. Chem. Soc., (Communication), 2005, 127(4), 1100-1101.[PDF]

1107. Structures and Energies of Isolobal (BCO)_n and (CH)_n Cages. Wu, H.-S., Qin, X.-F., Xu, X.-H., Jiao, H.  Schleyer, P. v. R.  J. Am. Chem. Soc., (Article), 2005, 127(7), 2334-2338. [PDF]

1108. Investigation of a Putative Möbius Aromatic Hydrocarbon. The Effect of Benzannelation on Möbius [4n]Annulene Aromaticity. C. Castro,Z. Chen, C. S. Wannere, H. Jiao,W.L. Karney,M. Mauksch, R. Puchta, N. J. R. van Eikema Hommes,P.v. R. Schleyer. J. Am. Chem. Soc. 2005, 127, 2425-2432. [PDF]

1109. Do Composite Single-Walled Nanotubes Have Enhanced Capability for Lithium Storage?
Zhou, Z., Zhao, J., Gao, X., Chen, Z., Yan, J., von Rague Schleyer, P., Morinaga, M.,
Chem. Mater. 2005, 17(5),  992-1000. [PDF]

1110. Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators
Wannere, C. S., Corminboeuf, C., Allen, W. D., Schaefer, H. F., III, Schleyer, P. v. R.,
Org. Lett.(Communication, 2005, 7(8),1457-1460. [PDF]

1111.Evidence for d Orbital Aromaticity in Square Planar Coinage Metal Clusters
Wannere, C. S., Corminboeuf, C., Wang, Z.-X., Wodrich, M. D., King, R. B., Schleyer, P. v. R.,
J. Am. Chem. Soc.  2005, 127(15), 5701-5705.  [PDF]

1112. The highly anharmonic BH₅ potential energy surface characterized in the ab initio limit. Michael S. Schuurman, Wesley D. Allen, Paul von Ragué Schleyer, and Henry F. Schaefer, III. J.Chem.Phys. 2005, 122, 104302 [PDF]

1113. Engineering the Electronic Structure of Single-Walled Carbon Nanotubes by Chemical Functionalization. Jijun Zhao, Zhongfang Chen, Zhen Zhou, Hyoungki Park, Paul von Ragué Schleyer, Jian Ping Lu. ChemPhysChem 2005, 6, 598 –601 [PDF]

1114. s-Aromaticity and s-Antiaromaticity in Saturated Inorganic Rings. Z.-H. Li, D. Moran, K-N. Fan, P.v.R. Schleyer. J. Phys. Chem. A. 2005, 109(16),  3711-3716. [PDF]

1115. A Metallocene-Complexed Dibismuthene: Cp₂Zr(BiR)₂ (Cp = C₅H₅, R = C₆H₃-2,6-Mes₂)
Y. Wang,  B. Quillian, X-J. Yang, P. Wei, Z. Chen, C.S. Wannere, P.v.R. Schleyer, G.H. Robinson,     J. Am. Chem. Soc. (Communication), 2005, 127(21), 7672-7673 [PDF]

1116. Isolobal Boron Carbonyl Carbacation Analogs. Z-X.Wang, Z.Chen, H.Jiao, P.v.R. Schleyer. J. Theo. Compu. Chem., 2005, 4, 669-688 [PDF]

1117.On the Chemistry of Zn-Zn Bonds, RZn-ZnR (R = [{(2,6-Prⁱ₂C₆H₃)N(Me)C}₂CH]): Synthesis, Structure, and Computations. Y.Wang,  B.Quillian, P.Wei,  H.Wang, X.-J.Yang, Y.Xie,  R. B.King,  P. v. R.Schleyer,  H. F. III. Schaefer,  G. H.Robinson,  J. Am. Chem. Soc. 2005,127(34), 11944-11945. [PDF]

1118. Strikingly Long C···C Distances in 1,2-Disubstituted ortho-Carboranes and Their Dianions
J. M.Oliva, N. L. Allan,   P. v. R.Schleyer, C.Vinas,  F.Teixidor, J. Am. Chem. Soc. 2005, 127(39), 13538-13547[PDF]

1119.Hollow Cages versus Space-Filling Structures for Medium-Sized Gold Clusters: The Spherical Aromaticity of the Au₅₀ Cage. J.Wang, J.Jellinek, J.Zhao, Z.Chen, R. B.King,  P. v. R.Schleyer. J. Phys. Chem. A.,  2005, 109(41), 9265-9269. [PDF]

1120. Introduction: Delocalization-Pi and Sigma.P. v. R.Schleyer.Chem. Rev., (Editorial), 2005, 105(10), 3433-3435.[PDF]

1121. Crocker, Not Armit and Robinson, Begat the Six Aromatic Electrons. A. T.Balaban, P. v. R.Schleyer, H. S.Rzepa. Chem. Rev., (Editorial), 2005, 105(10), 3436-3447. [PDF]

1122. Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion. Z.Chen, C. S.Wannere, C.Corminboeuf, R.,Puchta, P. v. R.Schleyer. Chem. Rev., (Review), 2005, 105(10), 3842-3888.[PDF]

1123. Preparation of [5,6]- and [6,6]-Oxahomofullerene Derivatives and Their Interconversion by Lewis Acid Assisted Reactions of Fullerene Mixed Peroxides. S. Huang, Z. Xiao, F. Wang, J. Zhou, G. Yuan, S. Zhang, Z. Chen, W. Thiel, P. v. R. Schleyer, X. Zhang, X. Hu, B. Chen, L.Gan. Chemistry--A European Journal, 2005, 11(18),  5449-5456.[PDF]

1124. Reduced Li diffusion barriers in composite BC₃ nanotubes. J. Zhao, B.Wen, Z. Zhou, Z. Chen,  P. v. R. Schleyer. Chem. Phys. Lett. 2005, 415, 323-326 [PDF]

1125. Effects of Fluorine on the Structures and Energetics of the Propynyl and Propargyl Radicals and Their Anions. R. K.Sreeruttun, P.Ramasami, C. S.Wannere,  A.Paul, P. v. R. Schleyer, H. F. III. Schaefer. J. Org. Chem. 2005, 70(22), 8676-8686 [PDF]

1126. The Peculiar Trend of Cyclic Perfluoroalkane Electron Affinities with Increasing Ring Size.
A.Paul, C. S.Wannere,  V.Kasalova, P. v. R.Schleyer, H. F., III. Schaefer. J. Am. Chem. Soc. 2005, 127(44), 15457-15469.  [PDF]

1127. Vibrational Spectroscopy and Structures of Ni⁺(C₂H₂)_n (n =1-4) Complexes. R. S.Walters, E. D. Pillai,  P. v. R.Schleyer, M. A.Duncan. J. Am. Chem. Soc. 2005,127(48), 17030-17042.[PDF]

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2006

1128. Which NICS Aromaticity Index for Planar p Rings Is Best? H. Fallah-Bagher-Shaidaei, C. S. Wannere, C. Corminboeuf, R. Puchta, P. v. R. Schleyer Org. Lett. 2006, 8(5), 863-866. [PDF]

1129. True Nanocable Assemblies with Insulating BN Nanotube Sheaths and Conducting Cu Nanowire Cores. Z. Zhou, J. Zhao,  Z. Chen, X. Gao,  J. P. Lu,  P. v. R. Schleyer, C.-K. Yang. J. Phys. Chem. B 2006, 110(6), 2529-2532. [PDF]

1130. La₂@C₇₂ and Sc₂@C₇₂: Computational Characterizations. Z. Slanina, Z. Chen, P. v. R. Schleyer, F. Uhlik, X. Lu, S. Nagase. J. Phys. Chem. A 2006, 110(6), 2231-2234. [PDF]

1131. Syntheses, Structures, and Bonding of Cp₂M(ER)₂ Compounds (Cp = C₅H₅; M = Ti, Zr; E = Ga, In; R = C₆H₃-2,6-(2,4,6-i-Pr₃C₆H₂)₂). X.-J. Yang,Y. Wang, B. Quillian, P. Wei,  Z. Chen, P. v. R. Schleyer, G. H. Robinson. Organometallics, 2006, 25(4), 925-929. [PDF]

1132. Octahedral and Tetrahedral Coinage Metal Clusters: Is Three-Dimensional d-Orbital Aromaticity Viable? C. Corminboeuf, C. S. Wannere, D. Roy, R. B. King, P. v. R. Schleyer. Inorg. Chem. 2006, 45(1), 214-219. [PDF]

1133. An Energetic Measure of Aromaticity and Antiaromaticity Based on the Pauling-Wheland Resonance Energies. Y. Mo, P. v. R. Schleyer. Chem. Eur. J. 2006, 12, 2009–2020.[PDF]

1134. Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals. M. D. Wodrich, C. Corminboeuf, P. v. R. Schleyer. Org. Lett. 2006, 8(17), 3631-3634. [PDF]

1135. Popular Theoretical Methods Predict Benzene and Arenes To Be Nonplanar. D. Moran, A. C. Simmonett, F. E. Leach III, W. D. Allen, P. v. R. Schleyer, H. F.Schaefer III J. Am. Chem. Soc. 2006, 128(29), 9342-9343.[PDF]

1136. A Self-Assembled Organometallic Sphere: [{(t-BuC₅H₄)(t-BuC₅H₃)Zr(m-H)Na}₂]₄. Y. Wang, B. Quillian, P. Wei, C. S. Wannere, P. v. R. Schleyer, G. H. Robinson Organometallics 2006, 25, 3286-3288.[PDF]

1137. Molecular Oxygen Dianions Trapped in Lithium Cluster Cages. Q. Luo, Q.-S. Li, J. Zhang, Y. Xie, P. v. R. Schleyer, H. F.Schaefer III Inorg. Chem. 2006, 45(16), 6431-6434. [PDF]

1138. Comparative Study of Hydrogen Adsorption on Carbon and BN Nanotubes. Z. Zhou, J. Zhao, Z. Chen, X. Gao, T. Yan, B. Wen, P. v. R. Schleyer J. Phys. Chem. B 2006, 110(27), 13363-13369 [PDF]

1139. New Additivity Schemes for Hydrocarbon Energies. M. D. Wodrich, P. v. R.Schleyer. Org. Lett. 2006, 8(10),2135-2138. [PDF]

1140. Novel carbon nanotube peapods encapsulating Au₃₂ golden fullerene. J. Zhao, B. Wen,  Z. Zhou, T. Li,  Z. Chen, P. v. R. Schleyer, J. R. H. Xie. Journal of Computational and Theoretical Nanoscience 2006, 3(3), 459-462. [PDF]

1141. Mindless Chemistry. P. P. Bera, K. W. Sattelmeyer, M. Saunders, H. F. Schaefer III, P. v. R. Schleyer J. Phys. Chem. A 2006, 110(3), 4287-4290. [PDF]

1142. High Electron Affinities of Bicyclo[n,n,0]perfluoroalkanes. A. Paul, P. v. R. Schleyer, H. F. Schaefer III Mol. Phys. 2006, 104(8), 1311-1324. [PDF]

1143. To Achieve Stable Spherical Clusters: General Principles and Experimental Confirmations. Z. Chen, S. Neukermans, X. Wang, E. Janssens, Z. Zhou, R. E. Silverans, R. B. King, P. v. R. Schleyer, P. Lievens J. Am. Chem. Soc. 2006, 128(39), 12829-12834. [PDF]

1144. Planar Tetracoordinated Carbon Atoms Centered in Bare Four-Membered Rings of Late Transition Metals. D. Roy, C. Corminboeuf, C. S. Wannere, R. B. King, P. v. R. Schleyer Inorg. Chem. 2006, 45(22), 8902-8906. [PDF]

1145. Atomic and Electronic Structures of Fluorinated BN Nanotubes: Computational Study. Z. Zhou, J. J. Zhou, Z. Chen, P. v. R. Schleyer J. Phys. Chem. B 2006, 110(51), 25678-25685. [PDF]

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2007

1146. The Existence of Secondary Orbital Interactions. C. S. Wannere, A. Paul, R. Herges, K. N. Houk, H. F. Schaefer III, P. v. R. Schleyer J. Comput. Chem. 2007, 28(1), 344-361. [PDF]

1147. Aromaticity of Tri- and Tetranuclear Metal Carbonyls Based on Magnetic Criteria. C. Corminboeuf, P. v. R. Schleyer, R. B. King Chem. Eur. J. 2007, 13(3), 978-984. [PDF]

1148. Myriad Planar Hexacoordinate Carbon Molecules Inviting Synthesis. K. Ito, Z. Chen, C. Corminboeuf, C. S. Wannere, X. H. Zhang, Q. S. Li, P. v. R. Schleyer J. Am. Chem. Soc. 2007, 129(6), 1510-1511. [PDF]

1149. Implications of Molecular Orbital Symmetries and Energies for the Electron Delocalization of Inorganic Clusters. C. Corminboeuf, R. B. King, P. v. R. Schleyer Chem. Phys. Chem. 2007, 8(3), 391-398. [PDF]

1150. A Thiadiazole-Fused N,N-Dihydroquinoxaline: Antiaromatic but Isolable. S. Miao, P. v. R. Schleyer, J. I. Wu, K. I. Hardcastle, U. H. F. Bunz Org. Lett. 2007, 9(6), 1073-7076. [PDF]

1151. A Trimetallic Fulvalene-Bridged Dizirconocene-Gallium Complex. B. Quillian, Y. Wang, C. S. Wannere, P. Wei, P. v. R. Schleyer, G. H. Robinson Angew. Chem. Int. Ed. 2007, 46(11), 1836-1838. [PDF]

1152. SASS: A Symmetry Adapted Stochastic Search Algorithm Exploiting Site Symmetry. S. E. Wheeler, P. v. R. Schleyer, H. F. Schaefer III J. Chem. Phys. 2007, 126, 104104. [PDF]

1153. Carbene Stabilization by Aryl Substituents. Is Bigger Better? H. L. Woodcock, D. Moran, B. R. Brooks, P. v. R. Schleyer, H. F. Schaefer III J. Am. Chem. Soc. 2007, 129, 3763. [PDF]

1154. Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria. M. D. Wodrich, C. Corminboeuf, S. S. Park, P. v. R. Schleyer Chem. Eur. J. 2007, 13, 4582-4593. [PDF]

1155. How Accurate are DFT Treaments of Organic Energies? M. D. Wodrich, C. Corminboeuf, P. R. Schreiner, A. A. Fokin, P. v. R. Schleyer Org. Lett. 2007, 9, 1851-1854. [PDF]

1156. Periodane: A Wealth of Structural Possibilities Revealed by the Kick Procedure. P. P. Bera, P. v. R. Schleyer, H. F. Schaefer III Int. J. Quantum Chem. 2007, 107, 2220-2223. [PDF]

1157. A Trimetallic Compound Containing the First Zn-Zr Bonds: Cp₂Zr(ZnR)₂ (Cp=C₅H₅; R=C₆H₃-(2,4,6-i-Pr₃C₆H₂)₂) Y. Wang, B. Quillian, C. S. Wannere, P. Wei, P. v. R. Schleyer, G. H. Robinson Organometallics 2007, 26, 3054-3056. [PDF]

1158. The Concept of Protobranching and its Many Paradigm Shifting Implications for Energy Evaluations. M. D. Wodrich, C. S. Wannere, Y. Mo, P. D. Jarowski, K. N. Houk, P. v. R. Schleyer Chem. Eur. J. 2007, 13, 7731-7744. [PDF]

1159. Are Antiaromatic Rings Stacked Face to Face Aromatic? C. Corminboeuf, P. v. R. Schleyer, P. Warner Org. Lett. 2007, 9, 3263-3266. [PDF]

1160. Combined Experimental and Thoretical Study of Small Aluminum Oxygen Clusters. S. Neukermans, N. Velderman, E. Janssens, P. Lievens, Z. Chen, P. v. R. Schleyer Eur. Phys. J. D 2007, 45, 301-308. [PDF]

1161. A Stable Neutural Diborene Containing a B=B Double Bond Y. Wang, B. Quillian, P. Wei, C. S. Wannere, Y. Xie, R. B. King, H. F. Schaefer, III, P. v. R. Schleyer, G. H. Robinson J. Am. Chem. Soc. 2007, 129, 12412-12413. [PDF]

1162. Gallepins. Neutural Gallium Analogues of the Tropylium Ion: Synthesis, Structure, and Aromaticity. B. Quillian, Y. Wang, P. Wei, C. S. Wannere, P. v. R. Schleyer, G. H. Robinson J. Am. Chem. Soc. 2007, 129, 13380-13381 . [PDF]

1163. Chemical evolution: The mechanism of the formation of adenine under prebiotic conditions. D. Roy, K. Najafian, P. v. R. Schleyer Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 17272-17277. [PDF]

1164. Infrared Spectroscopy of the tert-Butyl Cation in the Gas Phase. G. E. Douberly, A. M. Ricks, B. W. Ticknor, P. v. R. Schleyer, M. A. Duncan J. Am. Chem. Soc. 2007, 129, 13782-13783. [PDF]

1165. Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements R. Islas, T. Heine, K. Ito, P. v. R. Schleyer, G. Merino J. Am. Chem. Soc. 2007, 129, 14767-14774. [PDF]

1166. Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotuves Z. Chen, D. Jiang, X. Lu, H. F. Bettinger, S. Dai, P. v. R. Schleyer, K. N. Houk Org. Lett. 2007, 26, 5449-5452. [PDF]

1167. Energetics and Electronic Structures of AlN Nanotubes/Wires and their Potential Application as Ammonia Sensors.  Z. Zhou, J. Zhao, Y. Chen, P. v. R. Schleyer, Z. Chen Nanotechnology 2007, 18, 424023. [PDF]
 

TOP

2008

1168. Infrared Spectroscopy of Gas Phase C3H5+: The Allyl and 2-Propenyl Cations G. E. Douberly, A. M. Ricks, P. v. R. Schleyer, M. A. Duncan J. Chem. Phys. 2008, 128, 021102. [PDF]

1169. Infrared Photodissociation Spectroscopy of Protonated Acteylene and its Clusters G. E. Douberly, A. M. Ricks, B. W. Ticknor, W. C. McKee, P. v. R. Schleyer, M. A. Duncan J. Phys. Chem. A 2008, 112, 1897. [PDF]

1170. Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes Y Wang, B. Quillian, P. Wei, Y. Xie, C. S. Wannere, R. B. King, H. F. Schaefer, III, P. v. R. Schleyer, G. H. Robinson J. Am. Chem. Soc. 2008, 130, 3298-3299. [PDF]

1171. Insertion of C-50 into Single-Walled Carbon Nanotubes: Selectivity in Interwall Spacing and C-50 Isomers Z. Zhou, J. Zhao, P. v. R. Schleyer, Z. Chen J. Comput. Chem. 2008, 29, 781-787. [PD

1172. Density Functional Theory Studies of Inorganic Metallocene Multidecker V-n(P-6)(n+1) (n=1-4) Sandwich Clusters J. Wang, X. Zhang, P. v. R. Schleyer, Z. Chen J. Chem. Phys. 2008, 128, 104706. [PDF]

1173. Are N,N-Dihydrodiazatetracene Derivatives Antiaromatic? S. Miao, S. M. Brombosz, P. v. R. Schleyer, Judy I. Wu, S. Barlow, S. R. Marder, K. I. Hardcastle, U. H. F. Bunz J. Am. Chem. Soc. 2008, 130, 7339-7344. [PDF]

1174. Infrared Spectroscopy of gas Phase Benzenium Ions: Protonated Benzene and Protonated Toluene, from 750 to 3400 cm(-1) G. E. Douberly, A. M. Ricks, P. v. R. Schleyer, M. A. Duncan J. Chem. Phys. A 2008, 112, 4869-4874. [PDF]

1175. Effect of Halogen Substitution on the Properties of Eight- and Nine-Vertex closo-Boranes  C. Corminboeff, M. D. Wodrich, R. B. King, P. v. R. Schleyer Dalton Transactions 2008, 13, 1745-1751. [PDF]

1176. Planar Tetracoordinate Carbon Species Involving Beryllium Substitutents Z Wang, C. Zhang, Z. Chen, P. v. R. Schleyer, Inorganic Chemistry 2008, 47, 1332-1336. [PDF]

1177. Stone-wales defects in single-walled boron nitride nanotubes: Formation Energies, Electronic Structures, and Reactivity Y. Li, Z. Zhou, D. Golberg, Y. Bando, P. v. R. Schleyer, Z. Chen J. Phys. Chem. C 2008, 112, 1365-1370. [PDF]

1178. Planar Pentacoordinate Carbon in CAl5+: A Global Minimum  Y. Pei, W. An, K. Ito, P. v. R. Schleyer, XC. Zeng J. Am. Chem. Soc. 2008, 130, 10394-10400. [PDF]

1179. Predicting Molecules - More Realism, Please!  R. Hoffmann, P. v. R. Schleyer, H. F. Schaefer III Angew. Chem. Int. Ed. 2008, 47, 2-6. [PDF]

1180. Potential Energy Surfaces for All-trans P5H6+ and P5Me6+ May Be Less Complicated than Anticipated QS Li, ZF Pu, Y. Xie, P. v. R. Schleyer, H. F. Schaefer III J. Am. Chem. Soc. 2008, 130, 9380-9385. [PDF]

1181. What electronic structures and geometries of carborane mono- and ortho-, meta-, and para-diradicals are preferred? L. Serrano-Andrés, D.J. Klein, P.v.R. Schleyer, J.M. Oliva J. Chem. Theory Comput. 2008, 4, 1338-1347. [PDF]

1182. A Stable Silicon(0) Compound with a Si=Si Double Bond Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer III, P. v R. Schleyer, G. H. Robinson Science 2008, 321, 1069-1071. 

1183. Kinetic and Thermodynamic Studies of the Reactivity of (Trimethylsilyl)diazomethane with HMo(CO)3(C5R5) (R= H, Me) G. C. Fortman, D. Isrow, J. E. McDonough, P. v. R. Schleyer, H. F. Schaefer III, B. Scott, G. J. Kubas, T. Kegl, F. Ungvary, C. D. Hoff Organometallics 2008 (proofs returned).

1184. Interplay of π-Electron Delocalization and Strain in [n](2,7)Pyrenophanes M. A. Dobrowolski, M. K. Cyranski, B. L. Merner, G. J. Bodwell, J. I. Wu, P. v. R. Schleyer J. Org. Chem. 2008 (proofs returned).

1185. Aromaticity and Chemical Reactivity E. Matito, J. Poater, M. Solà, P. v. R. Schleyer Chemical Reactivity Theory: A Density Functional View Pratim Kumar Chattaraj, Ed., CRC Press, 2008 (to be published in 2009)