Title

Untangling the excited states of DR1 in solution: An experimental and theoretical study

Authors

Authors

L. De Boni; C. Toro; A. E. Masunov;F. E. Hernandez

Comments

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Abbreviated Journal Title

J. Phys. Chem. A

Keywords

DENSITY-FUNCTIONAL THEORY; AZOAROMATIC COMPOUNDS; ABSORPTION; CHROMOPHORES; DERIVATIVES; MOLECULES; AZOBENZENE; POLYMERS; STORAGE; DISPERSE-RED-1; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

Abstract

We report the experimental observations and the theoretical predictions of the fully separated n-pi* and, pi-pi* bands of Disperse Red One in acidified methanol solution. The analysis of the linear and two-photon absorption spectra is presented in four specific solvents. We demonstrate the possibility to establish the position of the first two excited states combining linear and nonlinear spectroscopy. Calculations using density functional theory at TD-B3LYP/6-31G*//HF/6-31G* level accurately predict the spectral region of the n-pi*and pi-pi* transitions of DR1 in all solvents.

Journal Title

Journal of Physical Chemistry A

Volume

112

Issue/Number

17

Publication Date

1-1-2008

Document Type

Article

Language

English

First Page

3886

Last Page

3890

WOS Identifier

WOS:000255292200012

ISSN

1089-5639

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