Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Ala'a H. Al-Muhtaseb, Mohammednoor Altarawneh*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Thermochemical parameters, in terms of Δf298(g), Δf298(g) and Δf298(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of Δf298(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
Externally publishedYes

Keywords

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

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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