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

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Zenaida Sobral Mourao (Author) Other; Andre Melo (Author) FCUP

Journal

Title: Journal of Molecular Structure: THEOCHEM

Vol. 946

Pages: 7-12

ISSN: 0166-1280

Publisher: Elsevier B.V.

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 8 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-7CK

DOI: 10.1016/j.theochem.2009.11.020

Abstract (EN): Mayer's energy decomposition method was applied inthe study of the relative stability of cis and trans isomers of 1,2-disubstituted ethylenes, XHC=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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6