<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0035-001X</journal-id>
<journal-title><![CDATA[Revista mexicana de física]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. mex. fis.]]></abbrev-journal-title>
<issn>0035-001X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Física]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0035-001X2020000600749</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.66.749</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Günay]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tamer]]></surname>
<given-names><![CDATA[Ö.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Avci]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tarcan]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Atalay]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Beykent University School of Health Sciences Department of Audiology]]></institution>
<addr-line><![CDATA[Istanbul ]]></addr-line>
<country>Turkey</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Sakarya University Faculty of Arts and Sciences Department of Physics]]></institution>
<addr-line><![CDATA[Sakarya ]]></addr-line>
<country>Turkey</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Kocaeli University Faculty of Arts and Sciences Department of Physics]]></institution>
<addr-line><![CDATA[Kocaeli ]]></addr-line>
<country>Turkey</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2020</year>
</pub-date>
<volume>66</volume>
<numero>6</numero>
<fpage>749</fpage>
<lpage>760</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2020000600749&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2020000600749&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2020000600749&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed successfully to study the structural and electronic properties of N-acetyl-DL-methionine (C7H13NO3S) which is a derivative of DL-methionine which is also known as DL-2-amino-4-methyl-thiobutanoic acid. Optimized molecular structure, vibrational frequencies, and also 13C and 1H NMR chemical shift values of the title compound are provided in a detailed manner by using B3LYP and HSEH1PBE functionals by applying 6-311++G(d,p) basis set for calculations using Gaussian 09W program. The comparison of the calculated values with the experimental values provides important information about the title compound. Besides the electronic properties (UV-Vis calculations) of the title compound, such as HOMO-LUMO energy values and energy gap, absorption wavelengths, oscillator strengths, were performed basing on the 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 studied.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[N-Acetyl-DL-methionine]]></kwd>
<kwd lng="en"><![CDATA[IR]]></kwd>
<kwd lng="en"><![CDATA[NMR]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[nonlinear optic]]></kwd>
</kwd-group>
</article-meta>
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