Abstract
Dichlorobis(L-proline) zinc(II) (DCBLPZ) is an excellent nonlinear optical (NLO) material because of its ability to exhibit high second harmonic generation and having significant optical transparency. In this work, electro-optical properties of the titled material has been thoroughly investigated by Hartree-Fock (HF) and Density functional theory using difererent basis sets in C1 symmetry. The calculated geometrical parametres and vibrational frequencies were found to be in good agreement with reported experimental results. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) studies were carried out to understand the intramolecular charge transfer within the molecule. Total dipole moment (mu(tot)), polarizability (mu(tot)), anisotropy of polarizability (Delta alpha and first hyperpolarizability (beta(tot)) values were calculated. The static first hyperpolarizability value is found to be six times higher than urea. Ultra violet-visible spectrum of DCBLPZ molecule was calculated by time-dependent density functional theory (TD-DFT) in gas phase using difererent functionals. The calculated value of absorption wavelength was found at 234nm using TD-B3LYP/6-311++G* level of theory and was in good agreement with experimental value (230 nm) than other applied methods. Our results give us flexibilty to predict about possible intramolecular charge transfer from both the chlorine atoms toward both the proline units through zinc atom in the studied metallic complex. The other important parametres such as frontier molecular orbital's (FMO), global reactivity descriptors and molecular electrostatic potential have also been calculated and discussed.