Theoretical and experimental investigation of geometric, electronic and spectroscopic properties of some composites containing asparagine

In this study, the ground state equilibrium geometric structures, electronic and spectroscopic properties of seven different molecular structure which have Asparagine have been studied theoretically and experimental. The ground state equilibrium structures of all compounds were determined by using HF and DFT (B3LYP) methods with 6-31G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets and the results were compared with the crystal structure was examined by XRD technique. The optimized geometrical structures were used as initial parameter for all remaining computations. The vibrational properties of synthesized containing asparagine complexes and composites were investigated by recording experimental FT-IR spectra. Having obtained optimized structures and structural parameters, molecular orbital energies have been investigated and the hardness and electronegativity parameters have been obtained from these energies. Thermodynamic properties, Mulliken charge analysis, NMR chemical shifts, NBO analysis, potential energy surface, electronic properties, dipole moment, polarizability and hyperpolarizability parameters with tensor components in gas phase were also determined, the result were compared with a similar studies in the literature.