Issue 9, 2006
From the journal:

New Journal of Chemistry

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

Wenxu Zheng,a   Ning-Bew Wong,*a   Wai-Kee Lib  and  Anmin Tian*c  

* Corresponding authors

a Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong
E-mail: bhnbwong@cityu.edu.hk

b Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong

c Faculty of Chemistry, Sichuan University, Chengdu, Sichuan, P. R. China
E-mail: suqcp@mail.sc.cninfo.net

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

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B516353F
Article type
Paper
Submitted
17 Nov 2005
Accepted
30 Jun 2006
First published
27 Jul 2006

New J. Chem., 2006,30, 1307-1318

Permissions

Request permissions

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements