A THEORETICAL STUDY ON NLO PROPERTY OF COBALT COMPLEX BASED ON DENSITY FUNCTIONAL THEORY

Abstract

The metal-organic crystal Diaquabis (nitrato)-bis(1λ5-pyridine-1-olato)-cobalt was synthesized and single crystals were grown by slow evaporation technique. Density Functional Theory was used to obtain the theoretical calculations using the Gaussian program package. B3LYP/def2TZVP/LANL2DZ level of theory was used to get the geometrical optimization of the title compound, in this compound electronic analysis studies carried out by DFT. Different types of analysis done by DFT can reveal possible types of electron interactions such as inter-atomic and intra-atomic. Hirshfield surface also boosts this evidence. From this research, the hyperpolarizability of the compound is calculated with good values. These coefficients of polarizability and hyperpolarizability values indicate the title compound is suitable for the NLO mechanism and application.