Artículos de revistas
Investigation of the stereoelectronic properties in 1,2-difluorocyclopropane and 1,2-difluorocyclohexane: Evaluation of the gauche effect
Registro en:
Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 807, n. 41699, n. 159, n. 162, 2007.
0166-1280
WOS:000245698600021
10.1016/j.theochem.2006.12.021
Autor
Freitas, MP
Rittner, R
Institución
Resumen
The gauche effect, the phenomenon of approximating (dihedral angle about 60 degrees) electronegative atoms or groups in a 1,2-disubstituted ethane fragment, is theoretically evaluated in this report, taking 1,2-difluorocyclopropane and 1,2-difluorocyclohexane (cis and trans) as models. NBO analysis was used in order to give insight into the nature of the gauche effect in the studied compounds, i.e. its origin has been evaluated as due to hyperconjugation or to bent bonds. (c) 2007 Elsevier B.V. All rights reserved. 807 41699 159 162