Absorption spectra of tri-s-triazines: time dependent density functional theory calculations
Wenxu Zheng,Ning-Bew Wong,Wai-Kee Li,Anmin Tian
New Journal of Chemistry Pub Date : 07/27/2006 00:00:00 , DOI:10.1039/B516353F
Abstract
The singlet and triplet vertical excited states of tri-s-triazines have been investigated by using time-dependent density functional theory (TDDFT). The solvation effects on the excitation energies for tri-s-triazines in ethanol are taken into account by using the polarized continuum model (PCM). The computed results show a good agreement with the available UV/Vis absorption spectra.