<?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>2007-0705</journal-id>
<journal-title><![CDATA[Nova scientia]]></journal-title>
<abbrev-journal-title><![CDATA[Nova scientia]]></abbrev-journal-title>
<issn>2007-0705</issn>
<publisher>
<publisher-name><![CDATA[Universidad de La Salle Bajío A. C., Coordinación de Investigación]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2007-07052018000200326</article-id>
<article-id pub-id-type="doi">10.21640/ns.v10i21.1572</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Adsorción de neonicotinoides usando estructuras tipo fullereno: Un estudio DFT]]></article-title>
<article-title xml:lang="en"><![CDATA[Adsorption of neonicotinoids using fullerene - like structures: A DFT study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Salazar García]]></surname>
<given-names><![CDATA[Epifanio]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Palomino Asencio]]></surname>
<given-names><![CDATA[Luz]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[García Hernández]]></surname>
<given-names><![CDATA[Erwin]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Instituto Tecnológico Superior de Zacapoaxtla División de Mecatrónica Departamento de Posgrado e Investigación]]></institution>
<addr-line><![CDATA[Zacapoaxtla Puebla]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2018</year>
</pub-date>
<volume>10</volume>
<numero>21</numero>
<fpage>326</fpage>
<lpage>343</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S2007-07052018000200326&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S2007-07052018000200326&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S2007-07052018000200326&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se realizó un estudio teórico de la adsorción de Tiacloprid, Acetamiprid y Tiametoxam con carbón activado. Un modelo tipo fullereno fue utilizado para simular las estructuras curvas del carbón activado. Se empleó el nivel de teoría PBE-D/DZVP dentro de la Teoría de Funcionales de la Densidad para llevar a cabo el análisis de la interacción de los modelos propuestos. Cuatro configuraciones donde los adsorbatos están acoplados en la sección cóncava del carbón activado fueron obtenidos. Cuatros más se visualizaron en la región convexa. Los modos más estables de los tres modelos fueron aquellos donde los adsorbatos se encuentran &#8220;acostados&#8221; sobre la concavidad generando tres interacciones, principalmente entre hidrógenos de los neonicotinoides y el adsorbente. De acuerdo a la energía de adsorción la afinidad hacia el carbón activado sigue el siguiente orden: Acetamiprid &gt; Tiametoxam &gt; Tiacloprid.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract A theoretical study of the adsorption of Thiacloprid, Acetamiprid and Thiamethoxam with activated carbon was carried out. A fullerene-like structure was chosen to emulate the curvature in activated carbon. The PBE-D/DZVP level of theory was used to perform the analysis of the several interaction modes. Eight configurations were found. Four of them are observed in the concave side and the another four in the convex. The most stables modes are those were the adsorbates are lying-down on concavity generating three interactions sites between the neonicotinoids and adsorbent. From the energy adsorption, the affinity of neonicotinoides over activated carbon following the order: Acetamiprid &gt; Thiametoxam &gt; Thiacloprid.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[estructuras tipo fullereno]]></kwd>
<kwd lng="es"><![CDATA[neonicotinoides]]></kwd>
<kwd lng="es"><![CDATA[carbón activado]]></kwd>
<kwd lng="es"><![CDATA[adsorción]]></kwd>
<kwd lng="es"><![CDATA[Teoría de Funcionales de la Densidad]]></kwd>
<kwd lng="en"><![CDATA[fullerene-like structures]]></kwd>
<kwd lng="en"><![CDATA[neonicotinoids]]></kwd>
<kwd lng="en"><![CDATA[activated carbon]]></kwd>
<kwd lng="en"><![CDATA[adsorption]]></kwd>
<kwd lng="en"><![CDATA[Density Functional Theory]]></kwd>
</kwd-group>
</article-meta>
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