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Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation

✍ Scribed by Denis Jacquemin; Eric A. Perpète; François Maurel; Aurélie Perrier

Book ID: 104016679
Publisher: Elsevier
Year: 2011
Tongue: English
Weight: 950 KB
Volume: 963
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2010.09.009

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✦ Synopsis

Using ab initio spectroscopic tools, we have studied the structural and electronic properties of an hybrid dithienylethene-indolinooxazolidine switch synthesized by Pozzo and coworkers [Photochem. Photobiol. Sci. 9 (2010) 131]. To simulate the electronic absorption spectra of this mixed photochrome, we relied on a PCM-TD-DFT approach. Several functionals have been considered, namely the PBE0 global hybrid as well as four range-separated hybrids (CAM-B3LYP, LC-xPBE, xB97X and xB97XD). On average, considering all four closed/open structures, xB97XD provides the best compromise for estimating the transition wavelengths. It is shown that the TD-DFT procedure combined with an analysis of the molecular orbitals implied in the absorption bands provide insights into the observed photochromic pathways.

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