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The structures and stabilities of all the 21 possible isomers for C77B- based on C78 (C2v) were studied by the INDO series of methods. The most two stable geometries are C77B-(10) and C77B-(7), where B(10) and B(7) are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 (C2v), and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B- isomers were investigated with the INDO/CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C77B- compared with that of C78 (C2v) was discussed.
The structures and stabilities of all the 21 possible isomers for C77B-based on C78 (C2v) were studied by the INDO series of methods. The most two stable geometries are C77B- (10) and C77B- (7), where B (10 ) and B (7) are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 (C2v), and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B-isomers were investigated with the INDO / CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C77B- compared with that of C78 (C2v) was discussed.