Non Linear Optical, Thermodynamic Analysis and Spectroscopic Investigation of GPA Optical Materials

摘要

In this work, density functional theory (DFT) calculations with B3LYP/6-311++G(d,p) basis sets was used to explore the electronic, structural, nonlinear optical and thermal properties aspects of glycine-phthalic acid (GPA) optical materials. Dipole moment, static polarizability and first hyperpolarizability analysis of the molecule have been performed. Stability of the molecule arising from hyper conjugative interactions, charge derealization has been analyzed using natural bond orbital (NBO) analysis. MEP study confirms GPA as an electron rich species and explains its electrophilic nature. MEP shows that this molecule has several possible sites for electrophilic/nucleophilic attack in which V(r) calculations provide insights into the order of preference. The low value of HOMO-LUMO energy gap reflects the high chemical reactivity, low chemical stability and hardness of GPA molecule. Thermodynamic properties of the title compound have been calculated at different temperatures and the results reveal that the standard heat capacities (C_p), standard entropies (S) and standard enthalpy (H) increase with rise in temperature. These results discussed in this study will upsurge the knowledge to design and synthesize new type nonlinear optical materials with exceptional chemical and physical properties.