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An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes

Paper ID Volume ID Publish Year Pages File Format Full-Text
29325 44154 2007 5 PDF Available
Title
An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
Abstract

A fully ab intio   approach is shown to provide the visible absorption spectra of diarylethene derivatives with a quantitative accuracy. Indeed, a fitted-parameter-free time-dependent density functional theory scheme, combined to the modelling of the surrounding effects, leads to an excellent agreement with the available experimental data. For the λmax⁡λmax⁡ of 17 closed-ring structures, the mean absolute error (MAE) is limited to 9.4 nm (0.036 eV), although no statistical correction has been performed. The present ab intio scheme is compared to other theoretical schemes previously proposed for diarylethenes.

Keywords
Diarylethenes; Photochromism; Density functional theory; Colour; Electronic spectra
First Page Preview
An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 187, Issue 1, 5 March 2007, Pages 40–44
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering