An ab initio simulation of a dithienylethene/phenoxynaphthacenequinone photochromic hybrid

作者：Maurel Francois; Perrier Aurelie; Jacquemin Denis^*

来源：Journal of Photochemistry and Photobiology A: Chemistry , 2011, 218(1): 33-40.

DOI：10.1016/j.jphotochem.2010.11.021

• Photochrome
• Dithienylethene
• Phenoxynaphthacenequinone
• Time-Dependent Density Functional Theory

We simulate the properties of a photochromic blend synthesized by Myles, Wigglesworth and Brands [Adv. Mater. 15 (2003) 745]using ab initio tools. This hybrid multi-addressable molecular switch contains a dithienylethene moiety linked to a phenoxynaphthacenequinone group and exhibits four isomers with distinguishable excited-state features. In the first part of this work, we investigate the properties of model (isolated) dithienylethene and phenoxynaphthacenequinone photochromes, with a focus on the second family that was not fully characterized theoretically previously. In the second stage, the spectral properties of the blend are evaluated with the help of (Time-Dependent) Density Functional Theory.

• 出版日期2011-2-5