Study on the nature of interaction of thiophene with various hydrides

Abstract

The nature of interactions of thiophene with various hydrides (Y) (Y = HF, HCl, H 2O, H 2S, NH 3, PH 3) is investigated using ab initio calculations. In contrast with the previous results on similar furan complexes, only the π-type is observed for the thiophene complexes. Variations in complexes geometry can be accounted for by the differences in the electrostatic potential on the aromatic ring. To further study the nature of the intermolecular interactions, an SAPT (the symmetry-adapted perturbation theory) energy decomposition analysis was carried out and the results indicate that the dispersion and electrostatic interactions dominate the thiophene complexes.