Computation and experimental results on spectroscopic and physicochemical properties of efficient piperidine driven passive optical limiting material

Abstract

The computation and experimental results on structural, mechanical, thermal, linear, and third order nonlinear optical properties of an organic material 4-methyl-N-((1-(4-methylbenzoyl)piperidin-4-yl)methyl)-benzamide (1) for an efficient optical limiting application with easy preparation and decent performance are presented. Its response to single-crystal x-ray diffraction allowed to investigate the molecular structure of 1, which is optimized using computational density functional theory at the B3LYP/6-311G** level. Calculated frontier molecular orbitals and Mulliken charge are served to realize the intramolecular charge transfer in 1 and its electronegative nature responsible for optical nonlinearity. Hirshfeld analysis investigated the structural property and the magnitude of interatomic and molecular interactions to help understand structure-property relation. The FTIR and NMR spectroscopic study further confirmed the formation of 1 and the vibrational states of its functional group. The title crystal showed acceptable thermal (stable up to 130 °C) and mechanical (stable up to 50 grams of applied load) stability, which is optimal for laser device applications. With an optical bandgap of 4.32 eV, the title material possesses much less linear optical absorption across the visible region of the electromagnetic spectrum. The nonlinear optical absorption (β), nonlinear refractive index (n 2) and third-order nonlinear optical susceptibility (χ (3)) values are measured as (0.0139 ± 0.001) × 10−4 cmW−1, (1.49 ± 0.05) × 10−10 cm2W−1 and (4.2 ± 0.3) × 10−8 esu respectively shows that the title molecule is third-order nonlinear optical active. The onset optical limiting threshold value is determined as (7.092 ± 0.01)×103 Wcm−2 for 532 nm, continuous-wave laser irradiation indicating that the title material is a good candidate for the optical limiting application.