Molecules 2008, 13(6), 1246-1252; doi:10.3390/molecules13061246
Article

Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine

Grazia Cottone 1 email, Rosina Noto 2 email and Gianfranco La Manna 3,* email
1 Dipartimento di Scienze Fisiche ed Astronomiche, Università di Palermo, Via Archirafi 36, I-90123 Palermo and CNISM, Italy 2 IBF Sezione di Palermo, Via Ugo La Malfa 153, I-90146 Palermo, Italy 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.
Received: 25 April 2008; in revised form: 26 May 2008 / Accepted: 28 May 2008 / Published: 3 June 2008
(This article belongs to the Special Issue Spiro Compounds)
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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.

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MDPI and ACS Style

Cottone, G.; Noto, R.; La Manna, G. Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine. Molecules 2008, 13, 1246-1252.

AMA Style

Cottone G, Noto R, La Manna G. Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine. Molecules. 2008; 13(6):1246-1252.

Chicago/Turabian Style

Cottone, Grazia; Noto, Rosina; La Manna, Gianfranco. 2008. "Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine." Molecules 13, no. 6: 1246-1252.

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