Growth, experimental and theoretical investigation on the nonlinear optical, vibrational, and electronic properties of L-2-aminobutyric acid D-methionine crystal: a combined experimental and quantum chemical approach

• Published in: Journal of materials science. Materials in electronics Vol. 35; no. 12; p. 874
• Main Authors: Balu, Ranjith, Ayub, Ali Raza, Panneerselvam, Anthoniammal, Sumithra Devi, M., Rajabathar, Jothi Ramalingam, Al-Lohedan, Hamad, Devendrapandi, Gautham
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Charge transfer; Chemistry and Materials Science; Crystal growth; Density functional theory; Density of states; Electronic properties; Energy gap; Fourier transforms; Hydrogen bonds; Infrared analysis; Infrared spectra; Materials Science; Mathematical analysis; Melting points; Methionine; Molecular orbitals; Molecular structure; Nonlinear optics; Optical activity; Optical and Electronic Materials; Optical properties; Quantum chemistry; Single crystals; Thermal stability
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-024-12622-4

Single crystals of L-2-aminobutyric acid D-methionine (LABADM) with optical activity have been grown by the slow evaporation method from a solution of L-2-aminobutyric acid D-methionine and water. The thermal stability and melting point of the crystal grown were ascertained via TGDTA analysis. In this investigation, the Fourier transform infrared spectra of LABADM in its solid form were recorded and analysed. The ab initio Hartree–Fock and density functional theory (DFT/B3LYP) methods were employed to conduct theoretical calculations on the optimised molecular structure, HOMO–LUMO, molecular electrostatic potential surfaces, nonlinear optical Mulliken charges, and vibrational studies for LABADM. These calculations were carried out using the 6–311+G(d,p) basis set. The density functional theory (DFT/B3LYP) methods with a 6–311+G(d,p) basis set were employed to carry out UV‒Vis analysis for LABADM. The potential for charge transfer within the molecule is indicated by the small HOMO–LUMO energy gap. NBO analysis confirmed the presence of intermolecular O–N…H hydrogen bonds resulting from the interaction between the lone pair of oxygen and the antibonding orbital. The non-covalent interaction revealed charge transfer between LABA and DM. The density of states (DOS) provided for the charge transfer behavior of electrons in the materials.