Investigation on experimental and theoretical studies of NLO active organic single crystal: 3-methyl-1-[(2,3,5,6-tetramethylphenyl)methyl]piperidin-1-ium bromide

A single crystal of nonlinear optically active 3-methyl-1-[(2,3,5,6-tetramethylphenyl)methyl]piperidin-1-ium bromide (D13MP) was created by the conventional evaporation technique. The crystal’s high NLO activity made it a useful compound in optoelectronics. The structure and other constraints were resolved using SCXRD, which confirmed the triclinic crystal framework with the P-1 space group. The relative contributions of various inter molecular connections of D13MP crystal are discussed using Hirshfeld surface analysis and fingerprint plot illustration. The UV–visible spectral studies result in the linear optical transparency excellence of the developed crystal. Index of refraction and NLO competence of the D13MP were found utilizing Brewster's angle method. TGA/DTA and DFT analysis techniques were applied to examine D13MP's thermal steadiness and HOMO-LUMO energy band gap.