A quantum mechanical approach to electrochemical behavior of spirochromics

Mine Yurtsever*, Belkis Ustamehmetoglu, A. Sezai Sarac, A. Mannschreck

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)111-117
Number of pages7
JournalInternational Journal of Quantum Chemistry
Issue number2
Publication statusPublished - 1999


  • Electrochemistry
  • Photochromic molecules
  • Quantum mechanics
  • Semiempirical
  • Spiropyrans


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