<?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>1665-3521</journal-id>
<journal-title><![CDATA[Superficies y vacío]]></journal-title>
<abbrev-journal-title><![CDATA[Superf. vacío]]></abbrev-journal-title>
<issn>1665-3521</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-35212016000300093</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[La obtención de acroleína a partir de la deshidratación catalizada de glicerol por medio del empleo de la Teoría de Funcionales de la Densidad]]></article-title>
<article-title xml:lang="en"><![CDATA[Acrolein extraction from catalytic dehydration of glicerol through Density Functional Theory]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Domínguez-Soria]]></surname>
<given-names><![CDATA[V.D.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Aguilar-Pliego]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Autónoma Metropolitana  ]]></institution>
<addr-line><![CDATA[Azcapotzalco D.F.]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2016</year>
</pub-date>
<volume>29</volume>
<numero>3</numero>
<fpage>93</fpage>
<lpage>97</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-35212016000300093&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-35212016000300093&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-35212016000300093&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se presenta un estudio basado en la Teoría de Funcionales de la Densidad (DFT, por sus siglas en inglés) sobre el mecanismo de la doble deshidratación del glicerol (C3H8O3) catalizada por un ácido orgánico para formar acroleína (C3H4O). Como base para sugerir el mecanismo de reacción se obtuvieron las geometrías de los intermediarios y estados de transición, cuya conectividad fue generada a partir del seguimiento de la Coordenada Intrínseca de Reacción (IRC, por sus siglas en inglés). Partiendo de esta información se plantea un mecanismo paso a paso (no concertado) del cual se muestra su energética.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract A Density Functional Theory (DFT) based study about the reaction mechanism of double dehydration of glycerol (C3H8O3) catalyzed by an organic acid to form acrolein (C3H4O) is presented. The geometries were obtained as basis for suggesting the reaction mechanism. The connectivity between intermediaries and transition states was generated from the monitoring of the Intrinsic Reaction Coordinate (IRC). Considering this information a step by step reaction mechanism is proposed which includes its corresponding energetic.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Glicerol]]></kwd>
<kwd lng="es"><![CDATA[Deshidratación]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[Estado de Transición]]></kwd>
<kwd lng="es"><![CDATA[IRC]]></kwd>
</kwd-group>
</article-meta>
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