Investigation of the addition of water and methanol to protonated acetone and its monohalogenated derivatives in gas phase


Yekeler H., Ozkan R.

REVUE ROUMAINE DE CHIMIE, vol.45, no.1, pp.27-34, 2000 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 45 Issue: 1
  • Publication Date: 2000
  • Title of Journal : REVUE ROUMAINE DE CHIMIE
  • Page Numbers: pp.27-34

Abstract

The nucleophilic addition reactions of water and methanol to protonated acetone and its monohalogenated derivatives were investigated ill gas phase by using MOPAC6.(1) The transition states were determined by SADDLE method in MOPAC6. The systems were characterized as transition states by the presence of negative force constant hi the Hessian matrix of a force calculation. Semiempirical calculations were also performed by MNDO method from MOPAC6.