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.
Original language | English |
---|---|
Pages (from-to) | 38-43 |
Number of pages | 6 |
Journal | Computational and Theoretical Chemistry |
Volume | 966 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - Jun 2011 |
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