Linear and nonlinear optical properties of anhydride derivatives: A theoretical investigation

Abstract

We focused in this work on studying the linear and nonlinear optical properties (NLO) of eight anhydride derivatives (glutaric anhydride (GA), dodecenyl succinic anhydride (DDSA), hexahydrophthalic anhydride (HHA), nadic–methyl anhydride (NMA), benzoic anhydride (BA), phenylsuccinic anhydride (PSA), naphtalentetracarboxylic dianhydride (NTDA), and pyromellitic dianhydride (PDA)). The optimized geometries of these molecules have been performed using density functional theory (DFT) at the B3LYP/6–311+G (d,p) level. DFT calculations have performed to evaluate the effect of the basis sets and the electron correlation on the dipole moment, polarizability (average polarizability α and anisotropy polarizability Δα), and first–order hyperpolarizability (EFISHG β//(−−2ω;ω,ω) and HRS first hyperpolarization βHRS(−−2ω;ω,ω)), and the depolarization ratio (DR) of the studied anhydrides. High βHRS has been obtained for the BA and PSA. The EHOMO,ELUMO, energy gaps, HOMO, and LUMO isosurfaces of these anhydrides were calculated and analysed. An inverse correlation between the predicted β values and the HOMO–LUMO energy gaps has been obtained.