Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn) |
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Authors: | A LahmidiM Hliwa N Komiha OK Kabbaj |
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Institution: | a Laboratoire de chimie théorique, Faculté des Sciences, Casablanca Ben M’ sick, Université Hassan II, Hassan, Morocco b Laboratoire de chimie théorique, Faculté des Sciences, Université Mohammed V Agdal, Rabat, Morocco |
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Abstract: | The structure and the relative stability of isomers of molecules X2H2F2 (X=Si, Ge, Sn) have been studied using the density functional theory (DFT). We have determined the optimised structures of the substituted isomers. The XX bond have been studied and compared to that of the parent molecules: X2H4. It appears that, for the planar and trans ethylenic systems, the double bond character of the XX 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. |
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Keywords: | DFT calculations Structural study Fluorinated ethylenic compounds |
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