DFT study of 2,6-dicyanooxane, 2,6-dicyanothiane, 2,6-dicyanoselenane and their corresponding isodicyano isomers

Conformational preference, structural, thermodynamic and electrostatic parameters of 2,6-dicyanooxane, 2,6-dicyanothiane, 2,6-dicyanoselenane and their corresponding isodicyano isomers were Studied by means LC-WPBE, LC-BLYP, B3LYP, M06-2X and MP2 methods with the 6-311+G** basis set, natural bond orbital (NBO) interpretation and atoms in molecules theory (AIM). All levels of theory used in this work showed that the axial-equatorial conformations of theses compounds are most stable compared to their corresponding axial-axial and equatorial-equatorial forms.