THEORETICAL STUDY ON THE TAUTOMERE l-N-BENZYL-4-SUBSTITUTED-PHENACYL MONOSUBSTITUTED CARBANION CYCLOIMMONIUM YLIDES

  • MIRON DORU NECULAI
    LABORATORY OF ORGANIC SYNTHESIS AND STRUCTURAL ANALYSIS, UNIVERSITY OF BACĂU
  • SURPATEANU GHEORGHE
    LABORATORY OF ORGANIC SYNTHESIS AND ENVIRONMENT, UNIVERSITY OF LITTORAL DUNKERQUE, FRANCE
  • MARDARE IRINEL
    LABORATORY OF ORGANIC SYNTHESIS AND STRUCTURAL ANALYSIS, UNIVERSITY OF BACĂU
  • DRON PAUL IONUŢ
    LABORATORY OF ORGANIC SYNTHESIS AND STRUCTURAL ANALYSIS, UNIVERSITY OF BACĂU

Abstract

The work presents the theoretical study on the reactivity of the benzyl-phenacyl monosubstituted benzotriazolium ylides. As theoretical methods for investigation we used the MM3 method (for molecular mechanics), AMI and PM3 (semi empirical methods for quantic mechanics). In order to modelate the process we considered the diphenacyl-benzotriazolium ylides and we evaluated their reactivity.

Cuvinte cheie

benzyl-phenacyl-benzotriazolium ylides carbanion disubstituted cycloimmonium ylides semi empirical methods for quantic mechanics molecular mechanics