Computational Studies of Iodinated Coumarin Derivative by Density Functional Theory

Abstract

The photophysical properties of the iodinated coumarin derivative 4-(3-Iodo-phenoxymethyl)-6-methyl-chromen-2-one [4(3IP)6MC] has been studied using computational methods, using Gaussian 16W software in Density functional theory (DFT) with the B3LYP/3-21G level. The physical and chemical properties of 4(3IP)6MC have been studied. We have estimated the dipole moment, to identify the molecular stability frontier molecular orbitals (FMO), and the molecular electrostatic potential (MEP) investigates the coumarin molecule preferred locations for electrophilic and nucleophilic attacks. The distribution of Mulliken atomic charges has been performed. The nonlinear optical properties (NLO) have been calculated: dipole moment, polarizability, and first-order hyperpolarizabilities. The intermolecular interactions identified with natural bonding orbital (NBO) have been studied, and the temperature dependency of the thermodynamic characteristics has been analyzed. This iodinated coumarin derivative has advanced optical and imaging applications.