Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
نویسندگان
چکیده
منابع مشابه
Density functional theory study of the trans-trans-cis (TTC)-->trans-trans-trans (TTT) isomerization of a photochromic spiropyran merocyanine.
Density Functional Theory (DFT) calculations have been performed on the TTC-->TTT isomerization reaction of the open forms of the 1',3'-dihydro-8-bromo-6-nitro-1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-(2H)indole (8-Br-6-nitro-BIPS) system. The calculations were carried out in vacuo and in methylene chloride solution at different temperatures. Results are compared with the available experime...
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ژورنال
عنوان ژورنال: Molecules
سال: 2008
ISSN: 1420-3049
DOI: 10.3390/molecules13061246