Wave function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound

Matus, MH; Contreras R.; Cedillo, A; Galván M.

Abstract

A series of push-pull molecules was used to analyze the performance of density functional theory (DFT) methods on the description of rotation barriers for the cis-trans isomerization around the double bond. In order to isolate spin effects from those coming from the symmetry of the molecule, a push-pull compound with asymmetric open-shell singlet transition state (TS), was selected: a-amino-2-fluoroethylene. The resultant data were analyzed in detail.

Más información

Título según WOS: Wave function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound
Título según SCOPUS: Wave function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 119
Número: 8
Editorial: AIP Publishing
Fecha de publicación: 2003
Página de inicio: 4112
Página final: 4116
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/119/8/10.1063/1.1592492
DOI:

10.1063/1.1592492

Notas: ISI, SCOPUS