Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate

• Published in: Journal of materials science. Materials in electronics 2024-10, Vol.35 (28), p.1873, Article 1873
• Main Authors: Jeyaseelan, S. Christopher, Kavitha, P., Bharathi, N. Venktesh, Girisun, T. C. Sabari, Sakthipandi, K.
• Format: Article
• Language: English
• Subjects: Absorptivity; Advanced materials; Amino acids; Characterization and Evaluation of Materials; Charge transfer; Chemical bonds; Chemistry and Materials Science; Crystal structure; Hydrogen bonding; Investigations; Lasers; Materials Science; Molecular orbitals; Neodymium lasers; Nonlinear optics; Optical and Electronic Materials; Optical properties; Optics; Orbital stability; Photoluminescence; Photon absorption; Physics; Raman spectra; Safety devices; Semiconductor lasers; Single crystals; Two dimensional analysis; YAG lasers
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-024-13606-0

DL-Methioninium maleate (DLMM) crystals were developed via slow evaporation and underwent thorough physicochemical and nonlinear optical characterization. Single-crystal XRD confirmed DLMM’s monoclinic structure with a P2 1 /c space group. Hirshfeld surface and 2D fingerprint analyses evaluated intermolecular interactions. DFT/B3LYP computations with a 6-311G +  + (d,p) basis set authenticated simulated FT-IR and FT-Raman spectra, revealing N–H⋯O hydrogen bonding. Frontier molecular orbital analysis indicated charge transfer within the molecule, while natural bond orbital analysis examined stabilization interactions. UV–vis studies showed maximum absorbance at 216 nm and high transmittance from 340 to 800 nm. Photoluminescence revealed bluish emission peaks at 419, 433, and 486 nm. Z-scan studies with a nano-pulsed Nd:YAG laser demonstrated DLMM’s optical limiting behavior via two-photon absorption, with a nonlinear absorption coefficient of 0.41 × 10 –10  m/W and an onset threshold of 4.12 × 10 –12 W/m 2 , indicating potential for laser safety devices.