Regulating PdC3/PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2)

Abstract

The influences of small molecule doping on PdC3/PtC3···thiophene interaction have been investigated by atoms in molecules (AIM) theory, electron location function (ELF), electron decomposition analysis (EDA), natural bond orbital (NBO) analysis, and molecular formation density difference (MFDD). The results show that PdC3/PtC3···thiophene interactions are of moderate strength and display partial covalent character. Both the strength and the covalent character of PtC3···thiophene interactions are stronger than those of PdC3···thiophene interactions. Small molecules with different valence state metal doping on thiophene ring show different influences on the strength and nature of PdC3/PtC3···thiophene interactions. The bivalent metals enhance both the strength and covalent character of PdC3/PtC3···thiophene interactions. The monovalent metals have little influence on the strength, only enhance the covalent character of PdC3/PtC3···thiophene interactions.