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

Molecules

Grazia Cottone²  Rosina Noto¹ 

[1] IBF Sezione di Palermo, Via Ugo La Malfa 153, I-90146 Palermo, Italy; E-mail:;Dipartimento di Scienze Fisiche ed Astronomiche, Università di Palermo, Via Archirafi 36, I-90123 Palermo and CNISM, Italy; E-mail:

关键词: Spiropyran;    photochromism;    DFT calculation;    solvent influence on activation energy;    merocyanine;   

DOI  :  10.3390/molecules13061246

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2008 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.