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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Zenaida Sobral Mourao (Autor) Outra; Andre Melo (Autor) FCUP

Revista

Título: Journal of Molecular Structure: THEOCHEM

Vol. 946

Páginas: 7-12

ISSN: 0166-1280

Editora: Elsevier B.V.

Indexação

ISI Web of Knowledge - 7 Citações

Scopus - 8 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6