Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Ala&apos;a H. Al-Muhtaseb; Mohammednoor Altarawneh

doi:10.1016/j.comptc.2011.02.009

Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

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

^*Corresponding author for this work

Petroleum and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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	https://doi.org/10.1016/j.comptc.2011.02.009
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

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title = "Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone",

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.",

keywords = "Chlorinated acetophenone isomers, Density functional theory (DFT), Enthalpies of formation, Solvation energies, Thermochemical parameters",

author = "Al-Muhtaseb, {Ala'a H.} and Mohammednoor Altarawneh",

year = "2011",

month = jun,

doi = "10.1016/j.comptc.2011.02.009",

language = "English",

volume = "966",

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journal = "Computational and Theoretical Chemistry",

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AU - Al-Muhtaseb, Ala'a H.

AU - Altarawneh, Mohammednoor

PY - 2011/6

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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

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