Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn)

Abstract The structure and the relative stability of isomers of molecules X 2 H 2 F 2 (X=Si, Ge, Sn) have been studied using the density functional theory (DFT). We have determined the optimised structures of the substituted isomers. The XX bond have been studied and compared to that of the parent molecules: X 2 H 4 . It appears that, for the planar and trans ethylenic systems, the double bond character of the XX decreases when the hydrogen atoms are substituted by fluorine atoms. The most stable structure is shown to be the one where the two fluorine atoms are fixed on the same atom. The bridged structures are also studied.