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 carrie...

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Detalles Bibliográficos
Autores principales: Cottone, Grazia, Noto, Rosina, La Manna, Gianfranco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2008
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6245469/
https://www.ncbi.nlm.nih.gov/pubmed/18596651
http://dx.doi.org/10.3390/molecules13061246
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author Cottone, Grazia
Noto, Rosina
La Manna, Gianfranco
author_facet Cottone, Grazia
Noto, Rosina
La Manna, Gianfranco
author_sort Cottone, Grazia
collection PubMed
description 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.
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spelling pubmed-62454692018-11-26 Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine Cottone, Grazia Noto, Rosina La Manna, Gianfranco Molecules Article 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. MDPI 2008-06-03 /pmc/articles/PMC6245469/ /pubmed/18596651 http://dx.doi.org/10.3390/molecules13061246 Text en © 2008 by the authors. Licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Cottone, Grazia
Noto, Rosina
La Manna, Gianfranco
Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title_full Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title_fullStr Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title_full_unstemmed Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title_short Density Functional Theory Study of the Trans-Trans-Cis (TTC)→Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine
title_sort density functional theory study of the trans-trans-cis (ttc)→trans-trans-trans (ttt) isomerization of a photochromic spiropyran merocyanine
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6245469/
https://www.ncbi.nlm.nih.gov/pubmed/18596651
http://dx.doi.org/10.3390/molecules13061246
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