Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Ala'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

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

8 Citations (Scopus)

Abstract

Thermochemical parameters, in terms of Δ_fH̊₂₉₈(g), Δ_f G̊₂₉₈(g) and Δ_f 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 Δ_f 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.

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
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.comptc.2011.02.009

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

abstract = "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.",

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

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

note = "Funding Information: This study has been supported by a grant of computing time from the Australian Centre of Advanced Computing and Communications (ac3).",

year = "2011",

month = jun,

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

language = "English",

volume = "966",

pages = "38--43",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier B.V.",

number = "1-3",

}

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 -

Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Abstract

Keywords

ASJC Scopus subject areas

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