DFT and MP2 investigations on the interaction of furan homologues C4H4Y (YÂ =Â O, S) with BX3 (XÂ =Â H, F, Cl)

The optimizations geometries and interaction energies corrected by BSSE of the complexes between C4H4Y (Y = O, S) and BX3 (X = H, F, Cl) have been calculated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels. Six conformers are obtained. Conformers (a) and (d), with calculated binding energies, −32.57 and −21.01 kJ mol−1 (MP2), respectively, are the most stable ones. The charge transfers, which are related to the combination energies, take place through the whole complexes formation. The analyses for the combining interaction between BX3 and furan homologues with the atom-in-molecules theory (AIM) and natural bond orbital method (NBO) have been performed.