TY - JOUR
T1 - Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
AU - Al-Muhtaseb, Ala'a H.
AU - Altarawneh, Mohammednoor
N1 - Funding Information:
This study has been supported by a grant of computing time from the Australian Centre of Advanced Computing and Communications (ac3).
PY - 2011/6
Y1 - 2011/6
N2 - Thermochemical parameters, in terms of ΔfH̊298(g), Δf G̊298(g) and Δf G̊298(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of Δf H̊298(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 ΔfH̊298(g), Δf G̊298(g) and Δf G̊298(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of Δf H̊298(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
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U2 - 10.1016/j.comptc.2011.02.009
DO - 10.1016/j.comptc.2011.02.009
M3 - Article
AN - SCOPUS:84855165927
SN - 2210-271X
VL - 966
SP - 38
EP - 43
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
IS - 1-3
ER -