Theoretical Study On The Isomerization Mechanism Of 1,4-Difluorobutadiene

1,4-difluorobutadiene (abv. as DFBD) exists in three forms in view of the different configurational orientation of the two substituted fluorine atoms. It has been proved by experiment that the cis,cis-DFBD is of the most stability.Firstly, the optimized geometries and their harmonic frequencies of the s-trans from of the three DFBD isomers have been calculated using ab initio method at various theoretical levels. It has been found that their energy sequence is cis,cis-DFBD