Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.345, 387-392, 2000
PPP molecular orbital calculations of polyenyl cations and their analogs using new-gamma and pseudo atom modeling
Thr first absorption bands of the tetramethyl polyenyl cations were calculated 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 ones.