Molecular Modelling, Spectroscopic Characterization And Nonlinear Optical Analysis On N -Acetyl-DL-Methionine

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dc.authorid16624en_US
dc.contributor.authorGünay, Nergin
dc.contributor.authorTamer, O.
dc.contributor.author;, ve diğer.
dc.date.accessioned2021-01-31T15:51:30Z
dc.date.available2021-01-31T15:51:30Z
dc.date.issued2020
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractIn this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed suc-cessfully to study the structural and electronic properties ofN-acetyl-DL-methionine (C7H13NO3S) which is a derivative of DL-methioninewhich is also known as DL-2-amino-4-methyl-thiobutanoic acid. Optimized molecular structure, vibrational frequencies, and also13C and1H NMR chemical shift values of the title compound are provided in a detailed manner by using B3LYP and HSEH1PBE functionals byapplying 6-311++G(d,p) basis set for calculations using Gaussian 09W program. The comparison of the calculated values with the experi-mental values provides important information about the title compound. Besides the electronic properties (UV-Vis calculations) of the titlecompound, such as HOMO-LUMO energy values and energy gap, absorption wavelengths, oscillator strengths, were performed basing onthe optimized structure in the gas phase. Moreover, the molecular electrostatic potential surface, dipole moment, nonlinear optical properties,linear polarizabilities, and first hyperpolarizabilities and chemical parameters have also been studieen_US
dc.identifier.citationRevista Mexicana de F ́ısica66(6) 749–760en_US
dc.identifier.doi10.31349/RevMexFis.66.749
dc.identifier.issn2074-1812
dc.identifier.scopus2-s2.0-85101806277en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://doi.org/10.31349/RevMexFis.66.749
dc.identifier.wosWOS:000588312000004en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSociedad Mexicana de Física, A.C.en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.subjectN-Acetyl-DL-methionineen_US
dc.subjectIRen_US
dc.subjectNMRen_US
dc.subjectDFTen_US
dc.subjectNonlinear opticen_US
dc.titleMolecular Modelling, Spectroscopic Characterization And Nonlinear Optical Analysis On N -Acetyl-DL-Methionineen_US
dc.typeArticleen_US

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