Title

Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives

Authors

Authors

P. D. Patel;A. E. Masunov

Comments

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Abbreviated Journal Title

J. Phys. Chem. A

Keywords

SINGLE-CRYSTALLINE PHASE; DONOR-ACCEPTOR POLYENES; REVERSIBLE; PHOTOCYCLIZATION; DENSITY FUNCTIONALS; OPTICAL-PROPERTIES; DITHIENYLETHENE DERIVATIVES; THERMOCHEMICAL KINETICS; MOLECULAR; SWITCHES; SYSTEMS; DFT; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

Abstract

We apply several exchange-correlation functionals in combination with time-dependent density functional theory to predict the maximum wavelengths in the absorption spectra for 29 diarylethene derivatives in both open and closed isomeric forms. Solvent effects and accurate molecular geometries are found to be important to obtain good agreement with experimental absorption wavelengths. In order to evaluate the quality of geometry optimization, we compare predicted bond length alternation parameters with experimental ones. We find the TD-M05/6-31G*/PCMJ/M05-2x/6-31G*/PCM theory level to give the best predictions for the structural and spectral parameters of the diarylethene derivatives. Applications of the photochromic diarylethene compounds as materials for optical switching and data storage based on their photocyclization properties are also discussed.

Journal Title

Journal of Physical Chemistry A

Volume

113

Issue/Number

29

Publication Date

1-1-2009

Document Type

Article

Language

English

First Page

8409

Last Page

8414

WOS Identifier

WOS:000268139400034

ISSN

1089-5639

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