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A quantum mechanical approach to electrochemical behavior of spirochromics

โœ Scribed by Mine Yurtsever; Belkis Ustamehmetoglu; A. Sezai Sarac; A. Mannschreck

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
189 KB
Volume
75
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Fully optimized semiempirical quantum-chemical calculations of photochromic spiropyrans are presented. The vertical ionization potentials are calculated and their variation with substitutions are correlated to experimental oxidation potentials. The effects of the substitutions are studied and the partial charges on indoline and pyran components generated by HOMO are found to be responsible for the variations. The deactivating groups on the indoline ring system and deactivating groups on the pyran system increase the ionization potential and, consecutively, the oxidation potential.

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