Effects of electron donating and electron withdrawing substit uents on the nature of C=N bond in Z and E isomers of R-CH= N-R com pounds: A computational study

Imine compounds , characterized by the >C=N- functional grou p, have been the subj ect of numerous investig ations, both experimentally and theoretically [۱ –۲] since the C=N group has been found widespread applic ation on or ganic synthesis and in m any biological processe s. As well-k nown, the substituent e ffect on physical and chemical properties of com pounds has been an important focu s of interest in chemistry [۳]. The ability of to mediate structure and E/Z inversion isomeri zation was reported by experimenta l and theoretical investigations on some imine compounds [۴], sugg esting poss ibility to regulate isomerization process through substituent modification. In this work, w e will focu s on the su bstituent effect on C and N atoms in E and Z isomers of R-CH=N-R compounds. For this p urpose we consider the t-Bu and CF۳ substituents as electron donating and electro n withdrawing groups, respectively , in a series of compoun ds with general formula R-CH=N-R  (R, R=Me, CF۳, t-Bu).

کلیدواژه ها:

Theoretical stu dy ، Imine ، Electron donating and electron withdr awing substitutions ، Interaction energy ، NBO analysis ، AIM analysis