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

1email, 2email and 3,* email
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)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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