Density functional theory study of the trans-trans-cis (TTC)-->trans-trans-trans (TTT) isomerization of a photochromic spiropyran merocyanine |
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Authors: | Cottone Grazia Noto Rosina La Manna Gianfranco |
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Institution: | Dipartimento di Scienze Fisiche ed Astronomiche, Università di Palermo, Via Archirafi 36, I-90123 Palermo, Italy. cottone@fisica.unipa.it |
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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'-trimethylspiro2H-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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