Investigation on crystal structure, spectroscopic, electronic and NLO analysis of a non-centrosymmetric NLO single crystal: L-Leucinium Hydrogen Maleate (LLM).

Autor: Hemalatha, A., Muthu, S., Afzal, Aboothahir, Ramesh, P., Raja, M., Manonmani, J., Senthil, S.
Předmět:
Zdroj: AIP Conference Proceedings; 2023, Vol. 2770 Issue 1, p1-5, 5p
Abstrakt: L-Leucinium Hydrogen Maleate (LLM) single crystal was grown by slow evaporation solution growth method using deionized water as solvent. LLM was characterized by SXRD, FT-IR, FT-Raman and NLO studies. The structure of the tittle compound LLM was optimized and the spectroscopic results were compared with the theoretical calculation observed using DFT/B3LYP with 6-311G++(d, p) as basis sets which was found to be in good agreement. Further the vibrational assignments and calculation of potential energy distribution (PED) were reported. Molecular Electrostatic Potential (MEP) surface was also analyzed and chemical reactivity descriptions were calculated theoretically. FMO was performed to study energy and distribution of molecular orbitals. Nonlinear optical properties, dipole moment, polarizability, Hyper polarizability analysis have been performed. All these characterizations approve that the LLM crystals are suitable for NLO application. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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