<?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>S1870-249X2024000100073</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v68i1.1867</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[The Contribution of Dispersion to the Intrinsic Energy Barriers of Neutral Model Diels-Alder Reactions]]></article-title>
<article-title xml:lang="es"><![CDATA[La contribución de la dispersión a las barreras de energía intrínsecas de las reacciones de Diels-Alder del modelo neutro]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Jiménez-Vázquez]]></surname>
<given-names><![CDATA[Hugo Alejandro]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Adriana Benavides]]></surname>
<given-names><![CDATA[Luis Almazán]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Instituto Politécnico Nacional Escuela Nacional de Ciencias Biológicas Departamento de Química Orgánica]]></institution>
<addr-line><![CDATA[Ciudad de México ]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<volume>68</volume>
<numero>1</numero>
<fpage>73</fpage>
<lpage>87</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2024000100073&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2024000100073&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2024000100073&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. The intrinsic reaction coordinates for the cycloadditions between ethene and 1,3-butadiene, and ethene and cyclopentadiene, were determined at the SCS-MP2/aug-cc-pVTZ level of theory. The energy contents of the points determined for both coordinates were decomposed into their deformation and interaction contributions. From this analysis it is concluded that the higher reaction barrier for the butadiene-ethene cycloaddition can be attributed primarily to the conformational change of butadiene required by the reaction (higher deformation energy). There is also a minor contribution of the interaction term, which is more stabilizing for the cyclopentadiene-ethene reaction. An additional decomposition of these terms into their Hartree-Fock and SCS-MP2 correlation components suggests that the higher stabilization of the transition state of the cyclopentadiene-ethene cycloaddition is mostly due to stronger dispersion interactions between reactants, resulting from the larger contact surface between them, and not to stabilizing electronic effects.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. Se determinaron las coordenadas intrínsecas de reacción para las cicloadiciones entre eteno y 1,3-butadieno, y eteno y ciclopentadieno al nivel de teoría SCS-MP2/aug-cc-pVTZ. La energía de los puntos obtenidos en ambas coordenadas se descompuso en sus contribuciones de deformación e interacción. A partir de este análisis se concluye que la mayor barrera energética para la cicloadición eteno-butadieno puede atribuirse, principalmente, al cambio conformacional del butadieno requerido por la reacción (mayor energía de deformación). También se encuentra que el término de interacción es más estabilizante para la reacción entre ciclopentadieno y eteno, aunque la contribución de este término es menor. La descomposición adicional de las energías de interacción de estas reacciones en sus componentes de Hartree-Fock y de correlación SCS-MP2, sugiere que la mayor estabilización del estado de transición en la reacción entre ciclopentadieno y eteno, se debe principalmente a la interacción de dispersión más fuertemente estabilizante entre estos reactantes, resultado de la mayor superficie de contacto entre ellos y no a efectos electrónicos estabilizantes.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Diels-Alder reaction]]></kwd>
<kwd lng="en"><![CDATA[activation barrier]]></kwd>
<kwd lng="en"><![CDATA[intrinsic reaction coordinate]]></kwd>
<kwd lng="en"><![CDATA[dispersion interactions]]></kwd>
<kwd lng="en"><![CDATA[deformation/interaction model]]></kwd>
<kwd lng="es"><![CDATA[Reacción de Diels-Alder]]></kwd>
<kwd lng="es"><![CDATA[barrera de activación]]></kwd>
<kwd lng="es"><![CDATA[coordenada de reacción intrínseca]]></kwd>
<kwd lng="es"><![CDATA[interacciones de dispersión]]></kwd>
<kwd lng="es"><![CDATA[modelo de deformación/interacción]]></kwd>
</kwd-group>
</article-meta>
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