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Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives

Paper ID Volume ID Publish Year Pages File Format Full-Text
29261 44143 2007 10 PDF Available
Title
Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
Abstract

We have studied the substituent effect on the optical properties of both the closed-ring and open-ring isomers of a series of dithienylethene photochromic molecules. We demonstrate that TDDFT method, in conjunction with moderate size basis set, provides an accurate tool for the determination of the lowest singlet excitation energies of dithienylethene compounds. We have seen that the absorption spectrum of both the closed-ring and open-ring isomers can be easily shifted to longer wave wavelengths by introducing (1) acetylenic groups at the 5-position of the thiophene rings and (2) electron-withdrawing substituents in the upper cyclopentene structure.

Keywords
Diarylethenes; Photochromism; Time-dependent density-functional theory; Absorption spectra
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Theoretical investigation of the substituent effect on the electronic and optical properties of photochromic dithienylethene derivatives
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 189, Issues 2–3, 25 June 2007, Pages 167–176
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
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Price was $35.95
You save - $31
Price after discount Only $4.95
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