<?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>S2224-54212021000200136</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Selectividad teórica de la N,N'-((1,3-fenilenbis(azanediil))bis(carbonotioil))bis(furan-2-carboxamida) como ionóforo de electrodo selectivo a iones Plomo(II)]]></article-title>
<article-title xml:lang="en"><![CDATA[The theoretical selectivity of N,N'-((1,3-phenylenebis(azanediyl))bis(carbonothioyl))bis(furan-2-carboxamide) as an ionophore of selective electrode an ions Lead (II)]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mederos-Núñez]]></surname>
<given-names><![CDATA[Yonatan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[García-López]]></surname>
<given-names><![CDATA[América]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Arada-Pérez]]></surname>
<given-names><![CDATA[María de los Ángeles]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Oriente Facultad de Ciencias Naturales y Exactas ]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2021</year>
</pub-date>
<volume>33</volume>
<numero>2</numero>
<fpage>136</fpage>
<lpage>156</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212021000200136&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212021000200136&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212021000200136&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN El presente trabajo calcula teóricamente la afinidad de la N,N'-((1,3-fenilenbis (azanediil))bis(carbonotioil))bis(furan-2-carboxamida) como ionóforo de un electrodo selectivo a iones plomo (II). Para ello se calculó la energía de unión ionóforo-Pb2+, al igual que para las principales interferencias reportadas: Cu2+, Hg2+, Zn2+, Ni2+, Co2+, Ca2+ y Cd2+. Las geometrías y energías fueron optimizadas empleando la Teoría del Funcional de la Densidad con el funcional M06L y tres combinaciones de conjuntos de base diferentes. Para el cálculo de la energía de solvatación se empleó el modelo SMD. Las energías relativas obtenidas por las dos primeras combinaciones de conjuntos de base discrepan con los resultados experimentales. Sin embargo, la tercera combinación ratifica la evidencia experimental de la preferencia de este ionóforo hacia los iones Cu2+ y Pb2+ y la menor selectividad hacia el resto de las interferencias, excepto para los iones Ni2+, cuyas energías relativas son mayores que las de cualquier otro ion.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT The present work calculates the likeness of the N, N&#8217;-((1, 3-fenilenbis theoretically (azanediil)) bis(carbonotioil)) bis(furan-2-carboxamida) as ionóforo of a selective electrode to ions lead (II). For it was calculated it the energy of union ionóforo-Pb2+, the same as for the main reported interferences: Cu2+, Hg2+, Zn2+, Ni2+, Co2+, Ca2+ and Cd2+. The geometries and energy were optimized using the Theory of the Functional one of the Density with the functional M06L and three combinations of different base groups. For the calculation of the solvation energy the pattern SMD was used. The relative energy obtained by the first two combinations of base groups differs with the experimental results. However, the third combination ratifies the experimental evidence of the preference of this ionóforo toward the ions Cu2+ and Pb2+ and the smallest selectivity toward the rest of the interferences, except for the ions Ni2+ whose relative energy are bigger than those of any other ion.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[M06L]]></kwd>
<kwd lng="es"><![CDATA[ESI]]></kwd>
<kwd lng="es"><![CDATA[Selectividad]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[M06L]]></kwd>
<kwd lng="en"><![CDATA[ESI]]></kwd>
<kwd lng="en"><![CDATA[Selectivity]]></kwd>
</kwd-group>
</article-meta>
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