DFT study of the competition between cycloaddition reactions type [2+2] and [4+2] applied to the fullerene molecule [Etude DFT de la compétition entre les réactions du cycloaddition de type [2+2] et 4+2] appliqué sur la molécule du fullerène]

In this work,we theoretical study the cycloaddition reaction type [2+2] and cycloaddition [4+2] type diels-alder between fullerene molecule (c60) and the tetrathiofulvalene (ttf) compounds type 2a-f. based on the dft calculation method with the standard basis set 6-31g* and the two functional bases such as b3pw91 and b3lyp,we discuss,from thermodynamic and orbital points of view,the possibility and the stereoselectivity of these reaction. the transition states of reactions have been calculated and discussed.