Structural, Spectroscopic, Electronic Analysis with Nonlinear Optical Activity of L-Methionine L-Methioninium Hydrogen Maleate: A DFT Study

The molecular structure parameters, vibrational wavenumbers, 1 H NMR and 13 C NMR chemical shifts of L-methionine L-methioninium hydrogen maleate (LMLMHM) were carried out by using density functional theory (DFT) B3LYP and PBEPBE method using 6-311++G(d,p) basis set. The complete structural analysis...

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Bibliographic Details
Published in:Optics and spectroscopy 2020-05, Vol.128 (5), p.582-589
Main Authors: Ünal, A., Okur, M., Atalay, Y.
Format: Article
Language:English
Subjects:
Charge transfer
Density functional theory
Dipoles
Lasers
Methionine
Molecular orbitals
Molecular structure
NMR
Nonlinear analysis
Nonlinear optics
Nuclear magnetic resonance
Optical activity
Optical Devices
Optical materials
Optics
Parameters
Photonics
Physics
Physics and Astronomy
Spectroscopy and Physics of Atoms and Molecules
Structural analysis
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Summary:The molecular structure parameters, vibrational wavenumbers, 1 H NMR and 13 C NMR chemical shifts of L-methionine L-methioninium hydrogen maleate (LMLMHM) were carried out by using density functional theory (DFT) B3LYP and PBEPBE method using 6-311++G(d,p) basis set. The complete structural analysis such as geometric parameters, vibrational data, NMR chemical shifts of LMLMHM were in good agreement with reported experimental findings. The stability of the molecule arising from charge transfer and hyper-conjugative interaction were researched using natural bonding orbital (NBO), and frontier molecular orbital (FMO) analysis. The electrophilic and nucleophilic sides of the title compound were investigated by using molecular electrostatic potential and Mulliken charge populations. The nonlinear optical features were investigated from the dipole, polarizability and hyperpolarizability values at the same theory levels. The computational finding suggests that mentioned compound has a potential to be used as a nonlinear optical materials.
ISSN:0030-400X
1562-6911
DOI:10.1134/S0030400X20050173