Theoretical Bonding Description of Alkylidene Chalcogen (O, S, Se) Difluorides (H(2)C=XF(2)): Planar versus Bent Conformations.
Theoretical descriptions of alkylidene chalcogen difluorides have been performed on their planar (1-3) and bent (4-6) conformations. The planar T-shaped conformations were the most stable ones, from the calculations performed (Gaussian-G2 and B3LYP/6-311+G). The bonding nature of the T-shaped (C(2)(v)()) structures has also been analyzed by means of the atoms in molecules (AIM) theory and electron localization function analyses.
Dobado
J. A.
JA
Grupo de Modelización y Diseño Molecular, Instituto de Biotecnología, Campus Fuentenueva, Universidad de Granada, 18071-Granada, Spain.
Martínez-García
Henar
H
Molina
José Molina
JM