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Volumn 218, Issue 1, 2011, Pages 33-40

An ab initio simulation of a dithienylethene/phenoxynaphthacenequinone photochromic hybrid

Author keywords

Dithienylethene; Phenoxynaphthacenequinone; Photochrome; Time Dependent Density Functional Theory

Indexed keywords


EID: 79551599775     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2010.11.021     Document Type: Article
Times cited : (10)

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    • However, PBE0 also predicts a weaker absorption band (f 0.09) at 574 nm for III-oa, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allow minimal deviations with respect to experimental references
    • However, PBE0 also predicts a weaker absorption band (f 0.09) at 574 nm for III-oa, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allow minimal deviations with respect to experimental references.


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