Electronic structure, UV spectra and reactivity of nonbenzenoid systems by the INDO/S-CI method
作者： Giuseppe Buemi , Felice Zuccarello , Antonio Raudino
DOI: 10.1016/0166-1280(81)85096-8
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摘要: Abstract The frontier molecular orbitals and the reactivity as well dipole moments electronic spectra of twenty nonbenzenoid compounds (fulvenes, heptafulvenes, benzofulvenes fulvalenes) have been investigated by means all-valence-electrons INDO/S-CI method. charge distribution on atoms is discussed in conjunction with electrophilic nueleophilic reactivity, which agree chemical behaviour studied molecules. moment values suggest that fulvene hydroxy derivatives there must be free rotation OH group. are comparison experimental ones, where available, theoretical transitions different correlated basis their energies, oscillator strengths wavefunction compositions. calculated first ionization potentials fairly available values.
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H. Pohle, F. Marschner, Korrelation zwischen photoelektronen- und elektronen-spektren—VII: Semiempirische berechnung physikalisch-chemischer eigenschaften konjugierter π-systeme Tetrahedron. ,vol. 34, pp. 105- 112 ,(1978) , 10.1016/0040-4020(78)88043-0
K.N. Houk, J.K. George, R.E. Duke, A frontier molecular orbital treatment of fulvene cycloadditions : Molecular orbital calculations and photoelectron spectra of substituted fulvenes Tetrahedron. ,vol. 30, pp. 523- 533 ,(1974) , 10.1016/S0040-4020(01)96997-2
Hiroaki Baba, Satoshi Suzuki, Takeshi Takemura, Configuration Analysis in the LCAO Molecular Orbital Theory The Journal of Chemical Physics. ,vol. 50, pp. 2078- 2086 ,(1969) , 10.1063/1.1671336
Giuseppe Buemi, Configuration Analysis and Electronic State Properties. III. Ten-π-electron Systems Bulletin of the Chemical Society of Japan. ,vol. 53, pp. 3344- 3355 ,(1980) , 10.1246/BCSJ.53.3344
R. D. Brown, F. R. Burden, Jay E. Kent, Dipole Moment, Microwave Spectrum, and Electronic Structure of Fulvene The Journal of Chemical Physics. ,vol. 49, pp. 5542- 5542 ,(1968) , 10.1063/1.1670085
D.H. Lo, M.A. Whitehead, Molecular geometry, bond energy and reactivity of conjugated hydrocarbons IV fulvenes Tetrahedron. ,vol. 25, pp. 2615- 2631 ,(1969) , 10.1016/0040-4020(69)80004-9
Gerhard Bieri, Fritz Burger, Edgar Heilbronner, John P. Maier, Valence Ionization Energies of Hydrocarbons Helvetica Chimica Acta. ,vol. 60, pp. 2213- 2233 ,(1977) , 10.1002/HLCA.19770600714
Tetsuo Nozoe, Toshio Mukai, Kazutoshi Osaka, Nobuyuki Shishido, Synthesis of Some 8, 8-Disubstituted Heptafulvene Derivatives Bulletin of the Chemical Society of Japan. ,vol. 34, pp. 1384- 1390 ,(1961) , 10.1246/BCSJ.34.1384
E. Weltin, E. Heilbronner, H. Labhart, Die UV-Spektren des Tropons, des 2,7-Dimethyl-4,5-benztropons und des 2,7-Dimethyl-4,5-naphtotropons Helvetica Chimica Acta. ,vol. 46, pp. 2041- 2045 ,(1963) , 10.1002/HLCA.19630460621
Zen-ichi Yoshida, Tsunetoshi Kobayashi, Electronic Spectra and Structures of Organic π Systems. V. SCFMO Calculations of Some Fulvenes and Fulvalenes with the Variable Integrals Methods Bulletin of the Chemical Society of Japan. ,vol. 45, pp. 316- 321 ,(1972) , 10.1246/BCSJ.45.316