QUANTUM CHEMICAL STUDY ON THE XH…HM (X=-C2 H, -C2 H3 AND M= LI, NA, K, FE, ZN) DIHYDROGEN BOND SYSTEMS

Abstract

The structure and electronic properties of dihydrogen bond complexes that form between H of M-H (where M-H=LiH, NaH, KH, FeH2, and ZnH2) and H of acetylene HC≡ CHand H of ethylene HCH=HCH compounds was predicted employing density functional theory. The ground state dihydrogen bond complexes were optimized at B3LYP-6-311++G** level of theory. The geometrical parameters, energies, entropies, and AIM analysis of the considered complexes were calculated and analyzed.