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Issue 9, 2006

Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

Author affiliations

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.

Graphical abstract: Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

Article information


Submitted
17 Nov 2005
Accepted
30 Jun 2006
First published
27 Jul 2006

New J. Chem., 2006,30, 1307-1318
Article type
Paper

Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

W. Zheng, N. Wong, W. Li and A. Tian, New J. Chem., 2006, 30, 1307 DOI: 10.1039/B516353F

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