INDO/S MO Calculations for Electronic Spectra of Benzodixantenes and their Endoperoxides
|
Accession number;04A0436007
|
| Title;INDO/S MO Calculations for Electronic Spectra of Benzodixantenes and their Endoperoxides |
| Author;
TACHIKAWA TATSUYA
(Saitama Univ., Fac. Engineering, JPN)
TOKITA SUMIO
(Saitama Univ., Fac. Engineering, JPN)
HIRUTA KIMIHIRO
(Nisshinbo Ind., Inc.)
NISHIMOTO KICHISUKE
(Okayama Univ. Sci., JPN)
|
Journal Title;Nippon Kagakkai Koen Yokoshu
|
Journal Code:S0493A
|
ISSN:0285-7626
|
|
VOL.84th;NO.1;PAGE.7(2004)
|
| Figure&Table&Reference; |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;The electronic spectra of benzo[1,2,3-kl: 4,5,6-k'l']dixanthene derivatives and their endoperoxides were calculated by the INDO/S molecular orbital method using a novel two center electron repulsion integral new-.gamma.. The spectrochemical softness parameter k in the new-.gamma. was evaluated from the absolute hardness. The wavelengths of first absorption maxima obtained by this method were improved to reproduce the observed values better than using the conventional Nishimoto-Mataga-.gamma. function. (author abst.) |
|
|
|
Related Articles;
|
|
