Title

Time-Dependent Density Functional Theory Study Of Structure-Property Relationships In Diarylethene Photochromic Compounds

Keywords

Bond length alternation; Density functional theory; Electronic spectra; Molecular structure; Photochromism

Abstract

Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irradiation accompanied by change in their color. The two isomeric forms differ not only in absorption spectra, but also in various physical and chemical properties and find applications as optical switching and data storage materials. In this contribution we apply Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to predict the equilibrium geometry and absorption spectra of a benchmark set of diarylethene based photochromic compounds in open and closed forms (before and after photocyclization). Comparison of the calculated Bond Length Alternation parameters with those available from the X-ray data indicates M05-2x functional to be the best method for geometry optimization when basis set includes polarization functions. We found M05 functional accurately predicts the maximum absorption wavelength when solvent is taken into account. We recommend combined theory level TD-M05/6-31G*/PCM//M05-2x/6-31G*/PCM for prediction of geometrical and spectral parameters of diarylethene derivatives. © 2009 Springer Berlin Heidelberg.

Publication Date

9-17-2009

Publication Title

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volume

5545 LNCS

Issue

PART 2

Number of Pages

211-220

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/978-3-642-01973-9_24

Socpus ID

70149099572 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/70149099572

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