<?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>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2021000300424</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v65i3.1521</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[The Inversion Process of 1,3-cyclohexanedione]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Soto-Suárez]]></surname>
<given-names><![CDATA[Fátima M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Duarte-Alaniz]]></surname>
<given-names><![CDATA[Víctor]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Quijano-Quiñones]]></surname>
<given-names><![CDATA[Ramiro F.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[Gabriel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Instituto de Química ]]></institution>
<addr-line><![CDATA[Ciudad de México ]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Autónoma de Yucatán Facultad de Química ]]></institution>
<addr-line><![CDATA[Mérida Yucatán]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2021</year>
</pub-date>
<volume>65</volume>
<numero>3</numero>
<fpage>424</fpage>
<lpage>434</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2021000300424&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2021000300424&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2021000300424&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. The inversion process of 1,3-cyclohexanedione was studied to know the energy associated with the chair-chair interconversion. 1,3-cyclohexanedione has a conformational inversion energy of 1.87 kcal/mol evaluated at M06-2x/6-311++G(2d,2p) level of theory. The global process combines inversion and topomerization originated by boat-boat interconversion that includes only two trajectories to the inversion transition state but no six-like cyclohexane, or four-like oxane and thiane. The process includes two different twisted boats associated with a boat transition state. A global scheme is proposed to represent this conformational equilibrium.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. Se estudió el proceso de inversión de la 1,3-ciclohexanediona para conocer la energía asociada a la interconversión silla-silla. La 1,3-ciclohexanediona tiene una energía de inversión conformacional de 1.87 kcal/mol evaluada al nivel de teoría M06-2x/6-311++G(2d,2p). El proceso global combina la inversión y la topomerización originada por la interconversion entre dos confórmeros de bote, que incluye sólo dos trayectorias que conectan con el estado de transición de inversión, a diferencia del ciclohexano que tiene seis, y el oxano y el tiano que cuentan con cuatro. El proceso incluye dos estructuras de botes torcido diferentes asociados a un estado de transición de bote. Se propone un esquema global para representar este equilibrio conformacional.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Inversion]]></kwd>
<kwd lng="en"><![CDATA[topomerization]]></kwd>
<kwd lng="en"><![CDATA[1,3-cyclohanedione]]></kwd>
<kwd lng="en"><![CDATA[conformational analysis]]></kwd>
<kwd lng="en"><![CDATA[transition state]]></kwd>
<kwd lng="es"><![CDATA[Inversión]]></kwd>
<kwd lng="es"><![CDATA[topomerización]]></kwd>
<kwd lng="es"><![CDATA[1,3-ciclohexanodiona]]></kwd>
<kwd lng="es"><![CDATA[análisis conformacional]]></kwd>
<kwd lng="es"><![CDATA[estado de transición]]></kwd>
</kwd-group>
</article-meta>
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