IMPACT OF ELECTRONEGATIVITY ON THE DIHYDROGEN BOND FORMATION IN MH… NH COMPLEXES

Abstract

First principle calculation on the Dihydrogen Bond (DHB) formation in M-Hd- Hd+-N (where M = Li, Na, K, Mg, Zn and Sc) complexes were carried out to study the influence of the electronegativity on the DHB properties. Stability and electronic properties of dihydrogen bonds (Hd- Hd+) that exist between the protic hydrogen, Hd+ in NH3 and hydridic hydrogen, Hd- of MH in MHn NH3 complexes (where M = Li, Na, K, Mg, Zn and Sc; and n = No. of valence electrons) using second order Moller-Plesset perturbation theory (MP2) was explored. The effect of metal's electronegativity in varying the nature of the DHB was revealed through quantum theory of atoms in molecule (QTAIM) analysis with the identification of non-covalent interactions. The calculated values of Bader charge analysis correlated well with the topological results. The present study provided clear evidence on the dependence of the DHB properties on the metal electronegativity values in M-Hd- Hd+-N interactions