The theoretical and experimental vibrational studies of thiourea and silver nitrate (2:1) complex

Abstract

The theoretical and experimental vibrational studies for poly thiourea silver nitrate (2:1) complex using DFT method are performed on the basis of experimental data. During the geometry optimization process one equilibrium structure was found. The Mulliken charges, harmonic vibrational frequencies, Infrared and Raman intensities were calculated on the basis of quantum chemical density functional calculations using firefly (PC GAMESS) Version 7.1G. The clear – cut assignments of observed bands are performed on the basis of potential energy distribution (PED) analysis. Highest Occupied Molecular Orbital (HOMO) and the Lowest Occupied Molecular Orbital (LUMO) are obtained and graphically illustrated with minimum energy. The energy difference between HOMO and LUMO is analyzed. The other molecular properties like molecular electrostatic potential, Mulliken charges and thermodynamic properties of the title compound have also been calculated.