<?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>S1870-249X2018000100001</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v62i1.575</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Prediction of Thermodynamic and Structural Properties of Sulfamerazine and Sulfamethazine in Water Using DFT and ab Initio Methods]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hazhir]]></surname>
<given-names><![CDATA[Neda]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Kiani]]></surname>
<given-names><![CDATA[Farhoush]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tahermansouri]]></surname>
<given-names><![CDATA[Hasan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hasan Saraei]]></surname>
<given-names><![CDATA[Azade Ghorbani]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Koohyar]]></surname>
<given-names><![CDATA[Fardad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
<xref ref-type="aff" rid="A a"/>
<xref ref-type="aff" rid="A1"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Islamic Azad University Ayatollah Amoli Branch Faculty of science]]></institution>
<addr-line><![CDATA[Amol ]]></addr-line>
<country>Iran</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Islamic Azad University Ayatollah Amoli Branch Department of Agriculture of Food Science Engineering]]></institution>
<addr-line><![CDATA[Amol ]]></addr-line>
<country>Iran</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Ton Duc Thang University Institute for Computational Science Division of Computational Physics]]></institution>
<addr-line><![CDATA[Ho Chi Minh City ]]></addr-line>
<country>Vietnam</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Ton Duc Thang University Faculty of Applied Sciences ]]></institution>
<addr-line><![CDATA[Ho Chi Minh City ]]></addr-line>
<country>Vietnam</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2018</year>
</pub-date>
<volume>62</volume>
<numero>1</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2018000100001&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2018000100001&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2018000100001&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. The acid-ionization constant (pKa) is an important physico-chemical property of molecules. In this research work, the ab initio and density functional theory (DFT) methods, in combination with the polarized continuum model (PCM), were used to calculate the acid-ionization constant of sulfamethazine (SMZ) and sulfamerazine (SMR) solved in water. For these molecules, the calculated pKa value is in relatively good agreement with the experimental one. Also, in these calculations some structural properties such as dihedral angle between the indicated atoms: D, bond lengths between the indicated atoms: d, Bohr radius: a&#755;, intermolecular hydrogen bond: IHB, and total atomic charge: au have been determined. These data can be used in nano drug modeling of sulfamethazine and sulfamerazine.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. La constante de disociación ácida (pKa ) es una propiedad fisicoquímica importante de las moléculas. In este trabajo de investigación se usaron métodos de la teoría de funcionales de la densidad (TFD), en combinación con el modelo continuo polarizado (MCP), para calcular las constantes de ionización de sulfametazina (SMZ) y sulfamerazina (SMR) solvatadas en agua. Para estas moléculas, el valor calculado de pKa es en relativo buen acuerdo con el experimental. Además, en estos cálculos se determinaron algunas propiedades estructurales tales como ángulos diedro (D), longitud de enlace (d), radio de Bohr (a0), enlace de hidrógeno intermolecular (EHI) y carga atómica total (au). Estos datos se pueden usar en el modelado de nano medicamentos de sulfametazina y sulfamerazina.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Acid-ionization constant]]></kwd>
<kwd lng="en"><![CDATA[Sulfamethazine]]></kwd>
<kwd lng="en"><![CDATA[Sulfamerazine]]></kwd>
<kwd lng="en"><![CDATA[Density functional theory]]></kwd>
<kwd lng="en"><![CDATA[Nano drug modeling]]></kwd>
<kwd lng="es"><![CDATA[constant de disociación ácida]]></kwd>
<kwd lng="es"><![CDATA[sulfametazina]]></kwd>
<kwd lng="es"><![CDATA[sulfamerazina]]></kwd>
<kwd lng="es"><![CDATA[teoría de funcionales de la densidada]]></kwd>
<kwd lng="es"><![CDATA[modelado de nano medicamentos]]></kwd>
</kwd-group>
</article-meta>
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