Molecular structure, vibrational, optical, molecular first order hyperpolarizability analysis of {Dibromobis(l-proline)zinc(II)}: A novel nonlinear optical material

The current work is focused to study the various of Dibromobis(l-proline) zinc(II) by Hartree–Fock and Density functional theory using 6-31G* and 6-311++G** basis sets to spotlight its properties at molecular level. The observed wavenumbers and geometrical parameters such as bond lengths and bond angles are found to be in agreement with experimental reports. The values of μtot and βtot calculated at B3LYP/6-31G* level of theory are found to be 4 and 16 times higher than urea. The electronic properties such as absorption wavelength, excitation energy and frontier molecular orbital energies are performed by time dependent DFT approach. The absorption wavelength calculated at TD-DFT/B3LYP/6-311++G** level of theory is observed at λexc = 285 nm (4.357 eV) and found in semi quantitative agreement with the experimental value (300 nm), which is assigned as ligand metal charge transfer. The global reactivity descriptors and molecular electrostatic potentials were also calculated and discussed. The high value of dipole moment and first hyperpolarizability suggest that the titled compound is an excellent material for optoelectronic device applications.