<?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>2224-5421</journal-id>
<journal-title><![CDATA[Revista Cubana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Cub Quim]]></abbrev-journal-title>
<issn>2224-5421</issn>
<publisher>
<publisher-name><![CDATA[Ediciones UO, Universidad de Oriente]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2224-54212019000200155</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Estudio teórico de la descomposición térmica del ácido malónico en fase gaseosa y en disolución acuosa]]></article-title>
<article-title xml:lang="en"><![CDATA[Theoretical study of the thermal decomposition of malonic acid in gas phase and aqueous solution]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González-Marín]]></surname>
<given-names><![CDATA[Carolina]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González-Ochoa]]></surname>
<given-names><![CDATA[Sara]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Aristizabal-Lanza]]></surname>
<given-names><![CDATA[Lucía]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ruiz-Rios]]></surname>
<given-names><![CDATA[Pablo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Quijano-Tobón]]></surname>
<given-names><![CDATA[Jairo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional de Colombia  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<volume>31</volume>
<numero>2</numero>
<fpage>155</fpage>
<lpage>173</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212019000200155&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212019000200155&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212019000200155&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN En este trabajo se presenta el estudio computacional de la reacción de descomposición térmica del ácido malónico. Se modeló mediante dos mecanismos, a cinco temperaturas, en fase gaseosa y en disolución acuosa. Los cálculos fueron realizados mediante la teoría de los funcionales de la densidad. Para las condiciones estudiadas de la reacción, la constante de velocidad fue calculada con la ecuación de Eyring-Polanyi. Los resultados fueron comparados con los valores experimentales reportados. Otro tipo de cálculo realizado fueron los orbitales naturales de enlace. Los resultados obtenidos permitieron discutir diferentes aspectos acerca de los mecanismos de reacción planteados.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT In this work, the computational study of the thermal decomposition of malonic acid is presented. It was followed by two mechanisms, at five temperatures, in gas phase and in aqueous solution. The calculations were carried out by means of the density functional theory. The rate constant of the reaction for the studied conditions was calculated with the Eyring-Polanyi equation. The results were compared with the reported experimental values. Another type of calculation performed were the natural bond orbitals. The results obtained allowed to discuss different aspects about the proposed reaction mechanisms.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[B3LYP]]></kwd>
<kwd lng="es"><![CDATA[M05-2X]]></kwd>
<kwd lng="es"><![CDATA[ácido malónico]]></kwd>
<kwd lng="es"><![CDATA[descomposición térmica]]></kwd>
<kwd lng="es"><![CDATA[mecanismo de reacción]]></kwd>
<kwd lng="en"><![CDATA[B3LYP]]></kwd>
<kwd lng="en"><![CDATA[M05-2X]]></kwd>
<kwd lng="en"><![CDATA[malonic acid]]></kwd>
<kwd lng="en"><![CDATA[thermal decomposition]]></kwd>
<kwd lng="en"><![CDATA[reaction mechanism]]></kwd>
</kwd-group>
</article-meta>
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