Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Abstract

The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. Three different complexes were designed, surface interaction (adsorption) and two by connecting both molecules with πbridge benzene and biphenyl. The amino and carboxyl groups were observed to behave as strong donor and acceptor sites in all the complexes. The band gap of the adsorbed complex was found more suitable. The absorption wavelength and intensity both were seen to increase with the increase in the number of benzene rings in the π-bridge. The chemical reactivity was established by the global reactivity descriptors. The values of rst and second-order hyperpolarizability suggest the improved nonlinear optical responses of the introduced complexes. Additionally, the negative value of second-order hyperpolarizability suggests the possibility of the occurrence of reverse saturable absorption in these combinations. The reported work gives theoretical insights into the nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin.

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study

“…The molecular electrostatic potential (MEP) surface is a hypothetical surface that maps over the molecular geometries, allowing us to visualize variably charged regions of a molecule [115]. MEP is also commonly used to study molecule polarity and identify reactive sites [116,117]. In fact, MEP highlights the nucleophilic and electrophilic sites of the molecule [118,119].…”