Endohedral complex of fullerene C60 with tetrahedrane, C4H4@C60

Journal of Molecular Graphics and Modelling - Tập 27 - Trang 558-562 - 2008
Xiao-Yuan Ren1, Cai-Ying Jiang1, Jiang Wang1, Zi-Yang Liu2
1Collage of Life Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China
2Department of Chemistry, Zhejiang University, Hangzhou, 310027, China

Tài liệu tham khảo

Heath, 1985, Lanthanum complexes of spheroidal carbon shells, J. Am. Chem. Soc., 107, 7779, 10.1021/ja00311a102 Shinohara, 2000, Endohedral metallofullerenes, Rep. Prog. Phys., 63, 843, 10.1088/0034-4885/63/6/201 Nishibori, 2000, Giant motion of La atom inside C82 cage, Chem. Phys. Lett., 330, 497, 10.1016/S0009-2614(00)01079-4 Pietzak, 1997, Buckminsterfullerene C60: a chemical Faraday cage for atomic nitrogen, Chem. Phys. Lett., 279, 259, 10.1016/S0009-2614(97)01100-7 Shiotani, 2004, Quantum chemical study on the configurations of encapsulated metal ions and the molecular vibration modes in endohedral dimetallofullerene La2@C80, J. Am. Chem. Soc., 126, 364, 10.1021/ja038208i Shabtai, 1998, 3He NMR of He@C606− and He@C706−. New records for the most shielded and the most deshielded 3He inside a fullerene, J. Am. Chem. Soc., 120, 6389, 10.1021/ja9805831 Saunders, 1996, Noble gas atoms inside fullerenes, Science, 271, 1693, 10.1126/science.271.5256.1693 Saunders, 1993, Stable compounds of helium and neon: He@C60 and Ne@C60, Science, 259, 1428, 10.1126/science.259.5100.1428 Murata, 2003, 100% encapsulation of a hydrogen molecule into an open-cage fullerene derivative and gas-phase generation of H2@C60, J. Am. Chem. Soc., 125, 7152, 10.1021/ja0354162 Peres, 2001, Some new diatomic molecule containing endohedral fullerenes, Int. J. Mass Spectrom., 210, 241, 10.1016/S1387-3806(01)00420-1 Murata, 2006, Synthesis and properties of endohedral C60 encapsulating molecular hydrogen, J. Am. Chem. Soc., 128, 8024, 10.1021/ja061857k Nagase, 1993, A theoretical approach to C82 and LaC82, Chem. Phys. Lett., 201, 475, 10.1016/0009-2614(93)85104-V Laasonen, 1992, Structural and electronic properties of La@C82, Science, 258, 1916, 10.1126/science.258.5090.1916 Johnson, 1992, Electron paramagnetic resonance studies of lanthanum-containing C82, Nature, 355, 239, 10.1038/355239a0 Mauser, 1997, Stabilization of atomic nitrogen inside C60, Angew. Chem. Int. Ed. Engl., 36, 2835, 10.1002/anie.199728351 Larssona, 2002, Phosphorous trapped within buckminsterfullerene, J. Chem. Phys., 116, 7849, 10.1063/1.1468643 Ren, 2004, DFT studies on endohedral fullerene C@C60: C centers the C60 cage, J. Mol. Struct. (THEOCHEM), 710, 175, 10.1016/j.theochem.2004.09.010 Cioslowski, 1991, Endohedral chemistry: electronic structures of molecules trapped inside the C60 cage, J. Am. Chem. Soc., 113, 4139, 10.1021/ja00011a013 Hu, 2004, Endohedral complexes of C58 cage with H2 and CO, Chem. Phys. Lett., 390, 472, 10.1016/j.cplett.2004.04.060 Maier, 1978, Tetra-tert-butyltetrahedrane, Angew. Chem. Int. Ed. Engl., 17, 520, 10.1002/anie.197805201 Maier, 2002, Tetrakis(trimethylsilyl)tetrahedrane, J. Am. Chem. Soc., 124, 13819, 10.1021/ja020863n Mikhail, 1995, Thermochemistry of cyclobutadiene and tetrahedrane: a high-level computational study, J. Phys. Chem., 99, 6828, 10.1021/j100018a012 Hess, 1985, Ab initio second-order Moeller-Plesset calculation of the vibrational spectrum of tetrahedrane, J. Am. Chem. Soc., 107, 865, 10.1021/ja00290a022 Delaney, 2004, C60 as a Faraday cage, Appl. Phys. Lett., 84, 431, 10.1063/1.1640783 Balaban, 1986, vol. 2 Ren, 2005, Structural and electronic properties of S-doped fullerene C58, where is the S atom situated?, J. Chem. Phys., 122, 034306, 10.1063/1.1830483 Ren, 2005, Endohedral complex of fullerene C60 with tetrahedral N4, N4@C60, Struct. Chem., 16, 567, 10.1007/s11224-005-6022-8 Ren, 2004, Gas-phase synthesis and the structural and electronic properties of C60S+ studied by mass spectrometry and molecular orbital calculation, J. Mol. Struct. (THEOCHEM), 686, 43, 10.1016/j.theochem.2004.08.006 Ren, 2007, Structural and electron properties of the highest epoxygenated fullerene C60O30, a DFT study, J. Mol. Graph. Model, 26, 336, 10.1016/j.jmgm.2006.12.010 M.J. Frisch, et al., Gaussian 03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004. David, 1991, Crystal structure and bonding of ordered C60, Nature, 353, 147, 10.1038/353147a0 Häser, 1991, The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory, Chem. Phys. Lett., 181, 497, 10.1016/0009-2614(91)80301-D Jursic, 2000, Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods, J. Mol. Struct. (THEOCHEM), 499, 137, 10.1016/S0166-1280(99)00293-6 Wiberg, 1987, Theoretical analysis of hydrocarbon properties. 2. Additivity of group properties and the origin of strain energy, J. Am. Chem. Soc., 109, 1001, 10.1021/ja00238a005 Novak, 2003, Substituent effects on steric strain, Chem. Phys. Lett., 380, 258, 10.1016/j.cplett.2003.08.109 Fukui, 1952, A molecular orbital theory of reactivity in aromatic hydrocarbons, J. Chem. Phys., 20, 722, 10.1063/1.1700523 Fukui, 1971, Recognition of stereochemical paths by orbital interaction, Acc. Chem. Res., 4, 57, 10.1021/ar50038a003 Manolopoulos, 1991, Theoretical studies of the fullerenes: C34 to C70, Chem. Phys. Lett., 181, 105, 10.1016/0009-2614(91)90340-F Liu, 1992, Favorable structures for higher fullerenes, Chem. Phys. Lett., 188, 550, 10.1016/0009-2614(92)80864-8 Diener, 1998, Isolation and properties of small-bandgap fullerenes, Nature, 393, 668, 10.1038/31435 Hess, 1971, Hueckel molecular orbital .pi. resonance energies. Benzenoid hydrocarbons, J. Am. Chem. Soc., 93, 2413, 10.1021/ja00739a008 Haddon, 1980, Unified theory of the thermodynamic and kinetic criteria of aromatic character in the [4n+2] annulenes, Tetrahedron Lett., 21, 1191, 10.1016/S0040-4039(00)71367-0 Schmalz, 1988, Elemental carbon cages, J. Am. Chem. Soc., 110, 1113, 10.1021/ja00212a020 Zhou, 1989, New measures of aromaticity: absolute hardness and relative hardness, J. Am. Chem. Soc., 111, 7371, 10.1021/ja00201a014