Electronic tera-order stabilization of photoinduced metastable species: Structure of the photochromic product of spiropyran determined with in situ single crystal X-ray photodiffraction

Journal of Physical Chemistry A

Volumn 112, Issue 26, 2008, Pages 5810-5814

  Naumov, Panče ^a,b   Yu, Pei ^c   Sakurai, Kenji ^b  

^a OSAKA UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; SINGLE CRYSTALS;

IN-SITU; METASTABLE SPECIES; PHOTO-INDUCED; SPIROPYRAN; X-RAY PHOTODIFFRACTION;

STABILIZATION;

EID: 53349146450     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711922k     Document Type: Article

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37. Testing of various model chemistries and comparison with the previous optimizations (e.g., refs. 10, 18) showed that the absolute value of the C1-O1 bond length depends strongly on the used method/basis set, and therefore, it is not directly comparable with the solid-state data. In this work, for comparison, we used only the relative difference between the values of the charged and the neutral species calculated with the same method/basis set.