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Energy decomposition analysis of cis and trans isomers of 1,2-dihaloethylenes and 2-butene

Mourão, ZS and Melo, A (2010) Energy decomposition analysis of cis and trans isomers of 1,2-dihaloethylenes and 2-butene. Journal of Molecular Structure: THEOCHEM, 946. pp. 7-12. ISSN 0166-1280

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Abstract

Mayer's energy decomposition method was applied inthe study of the relative stability of cis and trans isomers of 1,2-disubstituted ethylenes, XHC{double bond, long}CHX (X = F, Cl, Br) and 2-butene. The trans to cis isomerization energy for each system was determined at the Hartree-Fock level, with several basis sets, and then divided into monoatomic and diatomic energy contributions. The results point to a different energy distribution for the dihaloethylenes, known for exhibiting a cis isomer that is more stable than the trans one, a behavior that is known as the cis effect, when compared to 2-butene. The main stabilizing effects of the cis isomer in the dihaloethylenes, at this level of theory, are energy terms associated with the interaction of the X substituents with the C atoms. © 2009 Elsevier B.V. All rights reserved.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div D > Geotechnical and Environmental
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:41
Last Modified: 29 Sep 2020 05:05
DOI: 10.1016/j.theochem.2009.11.020