PPP molecular orbital calculations of polyenyl cations and their analogs using new-gamma and pseudo atom modeling

Citation
T. Tachikawa et al., PPP molecular orbital calculations of polyenyl cations and their analogs using new-gamma and pseudo atom modeling, MOLEC CRYST, 345, 2000, pp. 387-392
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Volume
345
Year of publication
2000
Pages
387 - 392
Database
ISI
SICI code
Abstract
Thr first absorption bands of the tetramethyl polyenyl cations were calcula ted by the Pariser-Parr-Pople molecular orbital method. By considering the extraordinary hyperconjugation effect of methyl substituents and using the new-y, the calculated absorption wavelengths reproduce well the observed on es.