Synthesis, characterization, and nonlinear optical properties of 1-Carboxy-2-Methylpropan-1-Aminium Chloride 2-Azaniumyl-3-methylbutanoate: A comprehensive study

The synthesis, characterization, and nonlinear optical (NLO) properties of a novel organic crystal, 1-carboxy-2-methylpropan-1-aminium chloride 2-azaniumyl-3-methylbutanoate (CMAAM) are investigated. The crystals were found to crystallize in the monoclinic P21 space group, with their structural stability confirmed by comprehensive crystallographic analysis, which revealed strong hydrogen bonding interactions. Hirshfeld surface analysis revealed that H…H (41.1 %) and H…O (31.2 %) interactions dominate, highlighting the importance of hydrogen bonding. Computational DFT analysis (B3LYP/6–311++G(d,p)) provided valuable insights into the geometry, vibrational frequencies, and electronic properties of the material. Spectroscopic techniques such as FT-IR, FT-Raman, and UV–Vis-NIR were employed to investigate the compound's optical properties. The study also includes frontier molecular orbital analysis, hyperpolarizability calculations, and Z-scan measurements, demonstrating the compound's potential for third-order NLO applications, making it a promising candidate for optoelectronic devices.