Theoretical study of the dihydrogen bonded HMH···HB≡NH and HMH···HN≡BH complexes (M=Be,Mg and Ca): properties and structures

Abstract

The nature of HMH···HB≡NH and HMH···HN≡BH (M=Be, Mg and Ca) interactions were studied with ab initio calculations. The interaction energies were calculated at MP2/6–311++G(2d,2p) level. The calculations suggest that the size of cation and the interaction mode of HB≡NH are two influential factors that affect the nature of interaction. AIM and NBO analyses of complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies. The character of interactions has been compared with the HMH···HC≡CH complexes.