A quantum mechanical approach to electrochemical behavior of spirochromics

Yurtsever, Mine; Ustamehmetoglu, Belkıs; SARAC, AS; MANNSCHRECK, A

doi:10.1002/(sici)1097-461x(1999)75:2<111::aid-qua4>3.0.co;2-f

A quantum mechanical approach to electrochemical behavior of spirochromics

Atıf İçin Kopyala

Yurtsever M., Ustamehmetoglu B., SARAC A., MANNSCHRECK A.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.75, sa.2, ss.111-117, 1999 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 75 Sayı: 2
Basım Tarihi: 1999
Doi Numarası: 10.1002/(sici)1097-461x(1999)75:2<111::aid-qua4>3.0.co;2-f
Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.111-117
İstanbul Teknik Üniversitesi Adresli: Evet

Özet

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.