Вышедшие номера
Structural, Spectroscopic, Electronic Analysis with Nonlinear Optical Activity of L-Methionine L-Methioninium Hydrogen Maleate: a DFT tudy*
Полная версия: 10.1134/S0030400X20050173
Bilecik Seyh Edebali University, Scientific Research Projects Unit, Project No: 2017-02.BŞEÜ.04-01
Unal A. 1, Okur M.2, Atalay Y.3
1Bilecik Seyh Edebali University, Faculty of Arts and Sciences, Department of Physics, Bilecik, 11230, Turkey
2Bilecik Seyh Edebali University, Vocational School of Health Services, Bilecik, 11230, Turkey
3Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya, Turkey
Email: arslan.unal@bilecik.edu.tr
Поступила в редакцию: 13 ноября 2019 г.
Выставление онлайн: 3 апреля 2020 г.

The molecular structure parameters, vibrational wavenumbers, 1H NMR and 13C 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.

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