Evaluation ab initio de la couleur de diaryléthènes présentant un pont maléimide

Denis Jacquemin, Eric Perpète

Research output: Contribution to journalArticle


We have investigated the visible spectra of closed-ring diarylethenes based on maleimide bridges. Our simulations have been performed with an ab initio time-dependent density functional theory approach that takes into account bulk environmental effects. The computed λmax almost quantitatively agree with experimental data, with a mean absolute error limited to 13 nm for the 26 investigated photochroms.
Original languageFrench
Pages (from-to)1227-1233
Number of pages7
JournalComptes Rendus Chimie
Issue number12
Publication statusPublished - 2007

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