Article ID Journal Published Year Pages File Type
29325 Journal of Photochemistry and Photobiology A: Chemistry 2007 5 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Chemical Engineering Bioengineering
Authors
, ,