Growth, molecular structure and characterization of L-Isoleucinium hydrogen maleate hemihydrate (LIM) NLO single crystal by density function theory. (2022)

• Record Type: Journal Article
• Authors: Hemalatha, A.; Afzal, Aboothahir; Muthu, S.; Raja, M.; Senthil, S.
• Is Part Of: Materials today. Volume 50:Part 7(2022)
• Page Start: 2599
• Page End: 2604
• Publication Date: 2022
• Subjects: LIM -- SXRD -- FT-IR -- HOMO-LUMO -- MEP; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.07.462
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: Density Function Theory is one of the most popular and recommended computational quantum Mechanical method used for the analysis of molecular structure and vibrational spectra. L-Isoleucine is one of the amino acid which is known to be a hydrophobic amino acid and it has zwitterion nature in solution. L-Maleic acids are also organic acid with large π-conjugation with which has attracted great deal of attention. A non-centrosymmetric Nonlinear Optical single crystal of L-Isoleucinium Hydrogen Maleate Hemihydrates (LIM) were grown from aqua solution by slow evaporation solution growth method. The Molecular structure of LIM single crystal were optimized using Density function theory (DFT) method B3LYP with 6-311++G(d, P) basis set. The molecular structure of LIM was then confirmed by SXRD and the crystal exhibited Monoclinic structure with the space group P21 . FTIR, FT-RAMAN and Potential energy distribution of LIM molecules were calculated and compared with experimental values. Band gap energy of LIM crystal was calculated by HOMO-LUMO energies and it is found to be 5.621 eV which confirm the inter molecular charge transfer within the molecule. In the present work, Natural bond Orbital analysis (NBO), Fukui Functions calculations Molecular Electrostatic Potential (MEP), First Order Hyperpolarizability were discussed.