Inorganic Chemistry, Vol.38, No.26, 6257-6260, 1999
Theoretical bonding description of alkylidene chalcogen (O, S, Se) difluorides (H2C=XF2): 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-2v) structures has also been analyzed by means of the atoms in molecules (AIM) theory and electron localization function analyses.