Journal article
Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
Computational and Theoretical Chemistry, Vol.966(1-3), pp.38-43
2011
Abstract
Thermochemical parameters, in terms of Δ fH̊ 298(g), Δ f G̊ 298(g) and Δ f G̊ 298(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 f H̊ 298(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.
Details
- Title
- Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
- Authors/Creators
- A.H. Al-Muhtaseb (Author/Creator)M. Altarawneh (Author/Creator)
- Publication Details
- Computational and Theoretical Chemistry, Vol.966(1-3), pp.38-43
- Publisher
- Elsevier BV
- Identifiers
- 991005544900907891
- Copyright
- © 2011 Elsevier B.V.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry