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• W2093731314 startingPage "8409" @default.
• W2093731314 abstract "We apply several exchange-correlation functionals in combination with time-dependent density functional theory to predict the maximum wavelengths in the absorption spectra for 29 diarylethene derivatives in both open and closed isomeric forms. Solvent effects and accurate molecular geometries are found to be important to obtain good agreement with experimental absorption wavelengths. In order to evaluate the quality of geometry optimization, we compare predicted bond length alternation parameters with experimental ones. We find the TD-M05/6-31G*/PCM//M05-2x/6-31G*/PCM theory level to give the best predictions for the structural and spectral parameters of the diarylethene derivatives. Applications of the photochromic diarylethene compounds as materials for optical switching and data storage based on their photocyclization properties are also discussed." @default.
• W2093731314 created "2016-06-24" @default.
• W2093731314 creator A5058107032 @default.
• W2093731314 creator A5077670633 @default.
• W2093731314 date "2009-07-01" @default.
• W2093731314 modified "2023-10-16" @default.
• W2093731314 title "Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives" @default.
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• W2093731314 doi "https://doi.org/10.1021/jp900485p" @default.
• W2093731314 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19569671" @default.
• W2093731314 hasPublicationYear "2009" @default.
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