Structural, Spectroscopic Investigation and Computational Study on Nitrate and Hydrogen Oxalate Salts of...

The proton transfer salts of 2-aminopyrimidine with nitric acid (2APNO) and oxalic acid (2APOX) were synthesized and crystallized successfully by solvent evaporation solution growth technique. The crystal packing is stabilized through intricate three dimensional hydrogen bonded network. Both, the molecular structures were optimized with Density Functional Theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311++G(d,p) basis set. Optimized molecular parameters between the methods were compared for the cation showing appreciable agreement. The computed vibrational spectra are compared with experimental result which clearly demonstrates the strong N-H··· O vibrational behaviour. Thermal stability of the crystals were analyzed with TGA/DTA and the melting points of the salts, viz. 2APNO and 2APOX, were identified at 189.5 and 210.9 °C, respectively. The chemical hardness, electronegativity, chemical potential and electrophilicity index of the two crystals were determined by HOMO-LUMO plot. The lower band gap value obtained from the Frontier Molecular Orbital (FMO) analysis favours the possible pharmaceutical/biological activity of the salts.