Synthesis, growth, molecular structure and spectral studies of 1,3 diglycinyl thiourea by density functional method

Glycine is an important amino acid for building up protein synthesis and thiourea – a matrix metal multiplier combines to form a hybrid single crystal. Crystals of 1,3 diglycinyl thiourea were grown from aqueous solution by slow evaporation method. Powder X-ray diffraction analysis confirms that 1,3 diglycinyl thiourea crystallizes to monoclinic system. It is predicted that the molecular structure of 1,3 diglycinyl thiourea having well-defined bonding between CO…H and NH…O bond with a distance of 1.946 Å through hydrogen bonding. The structure and spectroscopic data of the molecule in the ground state have been calculated using ab initio Hartree Fock (HF) and density functional theory (DFT) (B3LYP) methods by employing 6-31 G(d,p) basis sets. Optical absorption study reveals that the transparency of the crystal in the entire visible region and the cutoff wavelength was found to be 236 nm. Mullikan population analyses on atomic charges analysis and molecular electrostatic potential and total density distribution are constructed to understand the electronic properties. The detailed interpretation of the vibrational spectra has been made on the basis of normal coordinate analysis. It is reported that there is a good agreement between theoretical and observed values.