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This article is cited in 2 scientific papers (total in 2 papers)
Spectroscopy and physics of atoms and molecules
Structural, spectroscopic, electronic analysis with nonlinear optical activity of L-methionine L-methioninium hydrogen maleate: a DFT tudy
A. Ünala, M. Okurb, Yu. Atalayc a Bilecik Şeyh Edebali University, Faculty of Arts and Sciences, Department of Physics, Bilecik, Turkey
b Bilecik Şeyh Edebali University, Vocational School of Health Services, Bilecik, Turkey
c Sakarya University, Faculty of Arts and Sciences, Department of Physics,
Sakarya, Turkey
Abstract:
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.
Keywords:
L-methionine L-methioninium hydrogen maleate, density functional theory.
Received: 13.11.2019 Revised: 15.11.2019 Accepted: 31.01.2020
Citation:
A. Ünal, M. Okur, Yu. Atalay, “Structural, spectroscopic, electronic analysis with nonlinear optical activity of L-methionine L-methioninium hydrogen maleate: a DFT tudy”, Optics and Spectroscopy, 128:5 (2020), 596; Optics and Spectroscopy, 128:5 (2020), 582–589
Linking options:
https://www.mathnet.ru/eng/os1121 https://www.mathnet.ru/eng/os/v128/i5/p596
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