Exploring the hydrogen bonding features and electron localisation of molecules of bisglycine with HX ( X = Br, Cl, I, F) using quantum chemical computations, AIM and ELF analysis along with vibrational spectral studies

Abstract

In this work we have focused our attention entirely on the bonding features of compounds of bisglycine with all the hydrohalides, except hydrogen astatide. On the basis of the quantum mechanical calculations in B3LYP/cc-PVTZ levels, the geometric parameters have been calculated along with infrared spectral analysis. Raman spectral analysis and topological analysis have also been carried out. A detailed analysis on the nature of the hydrogen bonding using topological parameters, such as electronic charge density, Laplacian of electronic charge density, kinetic and potential energy density which have been evaluated at bond critical points, have also been presented. In addition to employing several powerful computational methods like NBO, QTAIM and ELF, experimental and theoretical spectral analyses havealso been done to substantiate the study.