fulltext.study @t Gmail

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Paper ID Volume ID Publish Year Pages File Format Full-Text
27890 44048 2007 9 PDF Available
Title
Photochromic properties of dithienylazoles and other conjugated diarylethenes
Abstract

Using an ab initio approach explicitly taking into account bulk solvent effects, we have investigated open- and closed-ring diarylethenes derivatives presenting conjugated bridging units. It turns out that the topology of the open-ring form's LUMO is correlated to the (non-)photochromic character. In addition, the visible spectra of 29 closed-ring compounds have been investigated. After statistical correction, the average (maximal) theory/experiment discrepancy is limited to 6 nm (13 nm), allowing an accurate theoretical colour design for this class of diarylethenes. It is also demonstrated that no simple correlation does exist between the ground-state dipole moment or the bond length alternation and the λmax.

Keywords
Diarylethenes; Photochromism; Density-functional theory; Colour; Electronic spectra
First Page Preview
Photochromic properties of dithienylazoles and other conjugated diarylethenes
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 192, Issues 2–3, 15 December 2007, Pages 211–219
Authors
, , , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering