Non-Linear Optical Properties and Global Reactivity Descriptors by ab initio Hartree-Fock (H.F.) Calculations of Simple Coumarins

Abstract

In this present analysis, the measurement of optimized molecular structure and molecular hyperpolarizability (βtotal) of simple coumarin molecules were investigated using the HF method at 6-311G basis set level Gaussian09W. The measured nonlinear optical parameters (NLO); polarizability (α), the anisotropy of the polarizability (Δα), and first-order molecular hyperpolarizability (βtotal) of the studied coumarins indicate promising optical properties. The energy difference between HOMO and LUMO helped determine the molecular descriptors; global hardness (η), softness (σ) electronegativity (χ) Chemical potential (μ), and electrophilicity index (ω) in gas and different solvents. The molecular hyperpolarizability (βtotal) and descriptors that have been calculated in the solvent medium were taken into consideration through the Polarizable Continuum Model (PCM), This study shows the high static hyperpolarizability exhibited by HNR, FXT, and CNT and offers the potential the materials may have for NLO devices. The molecular descriptors, hardness, and chemical potential values are high for CNT and UCAcompared to other studied coumarins. This suggested that CNT and CA have the most significant chemical potential resistance to change the number of electrons among the other molecules.