An organic (4-nitrophenyl) methionine single crystal: growth, optical properties and quantum chemical investigations for NLO device fabrication

• Published in: Indian journal of physics 2023-11, Vol.97 (13), p.3835-3851
• Main Authors: Purushothaman, P., Arulaabaranam, K., Palani, P., Durairaj, N., Mani, G.
• Format: Article
• Language: English
• Subjects: Astrophysics and Astroparticles; Charge transfer; Chemical bonds; Crystal growth; Crystal lattices; Density functional theory; Diamond pyramid hardness; Fourier transforms; Functional groups; Hydrogen bonding; Infrared analysis; Laser damage; Mechanical properties; Melt temperature; Methionine; Molecular structure; Neodymium lasers; Nonlinear optics; Optical properties; Original Paper; Physics; Physics and Astronomy; Quantum chemistry; Semiconductor lasers; Single crystals; Spectrum analysis; Thermal stability; YAG lasers; Yield point
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-023-02711-1

The good quality of the nonlinear optical (4-nitrophenyl) methionine—4NM single organic crystal has been successfully grown using the slow evaporation technique. The lattice parameter, molecular structure and various functional groups of the 4NM grown crystal were confirmed by single-crystal XRD, nuclear magnetic resonance, and Fourier transform infrared spectral analysis, respectively. UV–Vis have identified the range of studies of the optical transmittance spectrum. The thermal stability and melting temperature of the grown crystal were assessed by DSC analysis. The mechanical behaviour of the 4NM crystal is measured by Vickers microhardness and thereby exhibits of reverse indentation effect. Second-harmonic generation using the powder sample Kurtz-Perry technique, the NLO material is effective, and the SHG performance is greater than KDP. The laser damage threshold energy has been measured using Nd: YAG laser (1064 nm). Density functional theory was used to study the natural bond orbital (NBO), Frontier molecular orbitals and molecular electrostatic potential using the B3LYP a method with the 6-311 + + G ( d , p ) basis set. Furthermore, the hydrogen bonding in the 4NM the molecule was investigated using NBO analysis and the hyper conjugative charge transfer interaction.