Journal
MOLECULES
Volume 13, Issue 6, Pages 1246-1252Publisher
MDPI
DOI: 10.3390/molecules13061246
Keywords
spiropyran; photochromism; DFT calculation; solvent influence on activation energy; merocyanine
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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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