<?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>S1870-249X2020000200097</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v64i2.1079</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Cordination Compound of Dimethyltin(IV) with N,N,N&#8217;N&#8217;-Tetraethylethylenediamine: Speciation and Theoretical approach]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hassan]]></surname>
<given-names><![CDATA[Safaa Said]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Shoukry]]></surname>
<given-names><![CDATA[Mohamed Mohamed]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Jbarah]]></surname>
<given-names><![CDATA[Abdel Aziz Qasem]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Cairo University Faculty of Science Department of Chemistry]]></institution>
<addr-line><![CDATA[Giza ]]></addr-line>
<country>Egypt</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Islamic University Faculty of Science Department of Chemistry]]></institution>
<addr-line><![CDATA[Al-Madinah ]]></addr-line>
<country>Saudi Arabia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Al-Hussein Bin Talal University College of Science Chemistry Department]]></institution>
<addr-line><![CDATA[Ma&#8217;an ]]></addr-line>
<country>Jordan</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2020</year>
</pub-date>
<volume>64</volume>
<numero>2</numero>
<fpage>97</fpage>
<lpage>116</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2020000200097&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2020000200097&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2020000200097&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The formation equilibria of the dimethyltin(IV) complexes with of N,N,N&#8217;,N&#8217;-tetraethylethylenediamine (Et4en) in solution were investigated. The stoichiometry and stability constants of the complexes formed in solution phase were determined at different temperatures (15 oC - 35 oC) and in solutions of dioxane-water mixtures of different compositions (15% - 62.5%). The accepted model is composed of the 110, 111, 11-1 and 11-2 species. The thermodynamic parameters &#916;H° and &#916;S° associated with the protonation of N,N,N`,N`-tetraethylethylendiamine (Et4en) and its complex formation with the dimethyltin(IV) species were determined. The complex formation reaction is exothermic. The equilibrium constant for the displacement of N,N,N&#8217;,N&#8217;-tetraethylethylenediamine coordinated to dimethyltin(IV) by some selected DNA constituents was calculated. The Keq values clearly indicate the ability of DNA to displace the coordinated Et4en from its dimethyltin(IV) complex. The nucleotides IMP and GMP have the highest values. The DFT/B3LYP method was used for geometric optimization of the ligand and the complex using the Gaussian 09 program. Also the vibrational frequencies of the ligands and complexes were computed for the optimized geometries. The results shows that there is no imaginary frequencies as found in the calculated vibrational frequencies. The binding energies of the dimethyltin(IV) complexes were calculated. All calculated binding energy values are negative.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen El equilibrio de formación de complejos de dimetilestaño(IV) con N,N,N&#8217;,N&#8217;-tetraetiletilenediamina (Et4en) fue investigado. La estequiometria y constantes de estabilidad de los complejos formados en solución se determinaron a diferentes temperaturas (15 oC - 35 oC) y en disoluciones de dioxano/agua con diferentes proporciones (15% - 62.5%). El modelo aceptado está constituido de las especies 110, 111, 11-1 y 11-2. Los parámetros termodinámicos &#916;H° and &#916;S° asociados con la protonación de la N,N,N&#8217;,N&#8217;-tetraetiletilenediamina (Et4en) y la formación de sus complejos con dimetilestaño(IV) fueron determinados. La reacciónde la formación de los complejos es exotérmica. Las constantes de equilibrio del desplazamiento de la N,N,N&#8217;,N&#8217;-tetraetiletilenediamina coordinada al dimetilestaño(IV) con diferentes fragmentos de la ADN fueron calculadas. Los valores Keq indican claramente la capacidad de la ADN de sustituir a la Et4en de su complejo de dimetilestaño(IV). Los nucleótidos IMP y GMP presentaron los valores más altos. El método DFT/B3LYP fue utilizado para la optimización geométrica del ligante y del complejo utilizando el programa Gaussian 09. Asimismo, se calcularon las frecuencias vibracionales para las geometrías optimizadas de los ligantes y complejos. Los resultados mostraron que todas las frecuencias vibracionales calculadas son reales. También se calcularon los valores de energías de enlace para los complejos de dimetilestaño(IV) resultando en valores negativos.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Dimethyltin(IV)]]></kwd>
<kwd lng="en"><![CDATA[N,N,N&#8217;,N&#8217;-tetraethylethylenediamine]]></kwd>
<kwd lng="en"><![CDATA[stability constants]]></kwd>
<kwd lng="en"><![CDATA[DFT calculation]]></kwd>
<kwd lng="es"><![CDATA[Dimetilestaño(IV)]]></kwd>
<kwd lng="es"><![CDATA[N,N,N&#8217;,N&#8217;-tetraetiletilenediamina]]></kwd>
<kwd lng="es"><![CDATA[constante de estabilidad]]></kwd>
<kwd lng="es"><![CDATA[cálculos DFT]]></kwd>
</kwd-group>
</article-meta>
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