density functional theory study of the trans-trans-cis (ttc)→trans-trans-trans (ttt) isomerization of a photochromic spiropyran merocyanine密度泛函理论研究trans-trans-cis(ttc)→trans-trans-trans(ttt)异构化的光致变色spiropyran merocyanine.pdfVIP
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density functional theory study of the trans-trans-cis (ttc)→trans-trans-trans (ttt) isomerization of a photochromic spiropyran merocyanine密度泛函理论研究trans-trans-cis(ttc)→trans-trans-trans(ttt)异构化的光致变色spiropyran merocyanine
Molecules 2008, 13, 1246-1252; DOI: 10.3390/molecule
OPEN ACCESS
molecules
ISSN 1420-3049
/molecules
Article
Density Functional Theory Study of the Trans-Trans-Cis
(TTC)→Trans-Trans-Trans (TTT) Isomerization of a
Photochromic Spiropyran Merocyanine
Grazia Cottone 1, Rosina Noto 2 and Gianfranco La Manna 3,*
1 Dipartimento di Scienze Fisiche ed Astronomiche, Università di Palermo, Via Archirafi 36, I-90123
Palermo and CNISM, Italy; E-mail: cottone@fisica.unipa.it
2 IBF Sezione di Palermo, Via Ugo La Malfa 153, I-90146 Palermo, Italy; E-mail:
rosina.noto@r.it
3 Dipartimento di Chimica Fisica F. Accascina, Università degli Studi di Palermo, Viale delle
Scienze, I-90128 Palermo, Italy
* Author to whom correspondence should be addressed; E-mail: lamanna@unipa.it; Tel. +39 091
6459851; Fax: +39 091 590015
Received: 25 April 2008; in revised form: 26 May 2008 / Accepted: 28 May 2008 / Published: 3 June
2008
Abstract: 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 experimental values of free energy
difference and activation energy in solution.
Keywords: Spiropyran; photochromism; DFT calculation; solvent influence on activation
energy; merocyanine.
Molecules 2
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