Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Ala'a H. Al-Muhtaseb, Mohammednoor Altarawneh

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7 Citations (Scopus)

Abstract

Thermochemical parameters, in terms of Δ f298(g), Δ f298(g) and Δ f298(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of Δ f298(g) for mono and di-chlorinated isomers. The solvation energies are found to be nearly independent on the degree of chlorination. The solvation of acetophenone and its chlorinated derivatives are found to be mostly endoergic. Enthalpic penalties associated with the steric repulsions between ortho chlorinate atoms with the carbonyl group are estimated.

Original languageEnglish
Pages (from-to)38-43
Number of pages6
JournalComputational and Theoretical Chemistry
Volume966
Issue number1-3
DOIs
Publication statusPublished - Jun 2011

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Keywords

  • Chlorinated acetophenone isomers
  • Density functional theory (DFT)
  • Enthalpies of formation
  • Solvation energies
  • Thermochemical parameters

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Biochemistry
  • Condensed Matter Physics

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