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

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 alpha and anisotropy polarizability Delta alpha), and first-order hyperpolarizability (EFISHG beta(//)(- - 2 omega; omega, omega) and HRS first hyperpolarization beta(HRS)( (- - 2 omega; omega, omega)), and the depolarization ratio (DR) of the studied anhydrides. High beta(HRS) has been obtained for the BA and PSA. The E-HOMO, E-LUMO, energy gaps, HOMO, and LUMO isosurfaces of these anhydrides were calculated and analysed. An inverse correlation between the predicted beta values and the HOMO-LUMO energy gaps has been obtained.