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Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Al-Muhtaseb, A.H. and Altarawneh, M.ORCID: 0000-0002-2832-3886 (2011) Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone. Computational and Theoretical Chemistry, 966 (1-3). pp. 38-43.

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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.

Item Type: Journal Article
Publisher: Elsevier BV
Copyright: © 2011 Elsevier B.V.
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