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 |
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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
Cite this
Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone. / Al-Muhtaseb, Ala'a H.; Altarawneh, Mohammednoor.
In: Computational and Theoretical Chemistry, Vol. 966, No. 1-3, 06.2011, p. 38-43.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
AU - Al-Muhtaseb, Ala'a H.
AU - Altarawneh, Mohammednoor
PY - 2011/6
Y1 - 2011/6
N2 - 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.
AB - 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.
KW - Chlorinated acetophenone isomers
KW - Density functional theory (DFT)
KW - Enthalpies of formation
KW - Solvation energies
KW - Thermochemical parameters
UR - http://www.scopus.com/inward/record.url?scp=84855165927&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84855165927&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2011.02.009
DO - 10.1016/j.comptc.2011.02.009
M3 - Article
VL - 966
SP - 38
EP - 43
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-3
ER -