<?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>S1870-249X2017000100001</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts - a density functional theory study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ghambarian]]></surname>
<given-names><![CDATA[Mehdi]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Azizi]]></surname>
<given-names><![CDATA[Zahra]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ghashghaee]]></surname>
<given-names><![CDATA[Mohammad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Iran Polymer and Petrochemical Institute Faculty of Petrochemicals Gas Conversion Department]]></institution>
<addr-line><![CDATA[Tehran ]]></addr-line>
<country>Iran</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Islamic Azad University Department of Chemistry ]]></institution>
<addr-line><![CDATA[Karaj ]]></addr-line>
<country>Iran</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Iran Polymer and Petrochemical Institute Faculty of Petrochemicals ]]></institution>
<addr-line><![CDATA[Tehran ]]></addr-line>
<country>Iran</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2017</year>
</pub-date>
<volume>61</volume>
<numero>1</numero>
<fpage>1</fpage>
<lpage>13</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2017000100001&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2017000100001&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2017000100001&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. A density-functional-based cluster modeling was implemented on the Al-incorporated Cu-MEL zeolite catalyst (Cu-ZSM-11) to probe the electronic, energetic and structural features of the active sites of the catalyst at the B3LYP/6-311+G* and M06/Def2-TZVP levels. The HOMO-LUMO energy gap fell into the range of 3.31-5.15 eV at TD-BH&amp;HLYP/6-311+G* with the lowest magnitude for the I-Cu and M1-Cu clusters. Population-averaged values for the exchange enthalpy and binding energy were also calculated, being approximately 125 and 171 kcal/mol, respectively.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El modelado de closters empleando métodos derivados de la teoría de funcionales de la densidad fue aplicado al catalizador Cu-MEL ceolita que incorpora aluminio (Cu-ZSM-11) para probar las características electrónicas, energéticas y estructurales del sitio activo del catalizador con los niveles de teoría B3LYP/6-311+G* y M06/Def2-TZVP. La separación energética entre los orbitales HOMO y LUMO se encontró en el rango de 3.31 a 5.15 eV a nivel BH&amp;HLYP/6-311+G, teniendo el menor valor para los closters I-Cu y M1-Cu. También se determinaron los valores promedio de la población para la entalpía de intercambio y la energía de unión, con valores de 125 y 171 kcal/mol respectivamente.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Copper]]></kwd>
<kwd lng="en"><![CDATA[MEL zeolite]]></kwd>
<kwd lng="en"><![CDATA[DFT modeling]]></kwd>
<kwd lng="en"><![CDATA[ZSM-11 catalysts]]></kwd>
<kwd lng="en"><![CDATA[QTAIM]]></kwd>
<kwd lng="es"><![CDATA[cobre]]></kwd>
<kwd lng="es"><![CDATA[MEL ceolita]]></kwd>
<kwd lng="es"><![CDATA[modelado empleando DFT]]></kwd>
<kwd lng="es"><![CDATA[catalizador ZSM-11]]></kwd>
<kwd lng="es"><![CDATA[QTAIM]]></kwd>
</kwd-group>
</article-meta>
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