Yurtsever, Mine and Ustamehmetoglu, Belkis and Sarac, A. Sezai and Mannschreck, Albrecht (1999) A quantum mechanical approach to electrochemical behavior of spirochromics. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 75 (2). pp. 111-117. ISSN 0020-7608,
Full text not available from this repository.Abstract
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. (C) 1999 John Wiley & Sons, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PHOTOCHROMIC COMPOUNDS; ENANTIOMERS; EPR; quantum mechanics; semiempirical; electrochemistry; spiropyrans; photochromic molecules |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie > Alumni or Retired Professors > Prof.Dr. Mannschreck |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 13 Dec 2022 13:53 |
| Last Modified: | 13 Dec 2022 13:53 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48919 |
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