<?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>0122-7483</journal-id>
<journal-title><![CDATA[Universitas Scientiarum]]></journal-title>
<abbrev-journal-title><![CDATA[Univ. Sci.]]></abbrev-journal-title>
<issn>0122-7483</issn>
<publisher>
<publisher-name><![CDATA[Facultad de Ciencias de la Pontificia Universidad Javeriana de Bogotá.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0122-74832018000200241</article-id>
<article-id pub-id-type="doi">10.11144/javeriana.sc23-2.scat</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]]]></article-title>
<article-title xml:lang="es"><![CDATA[Síntesis, caracterización y cálculos teóricos del complejo Cu(I) de ácido cianúrico [Cu(ttc)3]]]></article-title>
<article-title xml:lang="pt"><![CDATA[Síntese, caracterização e cálculos teóricos do complexo Cu(I) de ácido cianúrico [Cu(ttc)3]]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Jaramillo-Fierro]]></surname>
<given-names><![CDATA[Ximena]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Zambrano]]></surname>
<given-names><![CDATA[César]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Fernández]]></surname>
<given-names><![CDATA[Francisco]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Saez-Puche]]></surname>
<given-names><![CDATA[Regino]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Costa]]></surname>
<given-names><![CDATA[Cesar]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Guerrero]]></surname>
<given-names><![CDATA[Víctor]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González]]></surname>
<given-names><![CDATA[Silvia]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Salcedo-Reyes]]></surname>
<given-names><![CDATA[Juan Carlos]]></given-names>
</name>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Técnica Particular de Loja Departamento de Química y Ciencias Exactas ]]></institution>
<addr-line><![CDATA[San Cayetano Alto, Loja ]]></addr-line>
<country>Ecuador</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad San Francisco de Quito Departamento de Ingeniería Química ]]></institution>
<addr-line><![CDATA[Quito ]]></addr-line>
<country>Ecuador</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Politécnica de Madrid  ]]></institution>
<addr-line><![CDATA[Madrid ]]></addr-line>
<country>Spain</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad Complutense de Madrid  ]]></institution>
<addr-line><![CDATA[Madrid ]]></addr-line>
<country>Spain</country>
</aff>
<aff id="Af5">
<institution><![CDATA[,Escuela Politécnica Nacional  ]]></institution>
<addr-line><![CDATA[Quito ]]></addr-line>
<country>Ecuador</country>
</aff>
<aff id="Af6">
<institution><![CDATA[,Escuela Politécnica Nacional  ]]></institution>
<addr-line><![CDATA[Quito ]]></addr-line>
<country>Ecuador</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2018</year>
</pub-date>
<volume>23</volume>
<numero>2</numero>
<fpage>241</fpage>
<lpage>266</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0122-74832018000200241&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0122-74832018000200241&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0122-74832018000200241&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOF MS, UV-Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09® and AIMAII® programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV-Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO - LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinated ligand atoms and the Cu(I) ion.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Un nuevo complejo de Cu(I) elaborado por la reacción de ácido cianúrico (ttc) y perclorato de cobre(II) hexahidrato se sintetizó exitosamente por medio de un método lento de sedimentación en un solvente de DMF a temperatura ambiente. La estructura molecular del compuesto se determinó utilizando MS de MALDI-TOF, la espectroscopia de UV-VIS y de FTIR, el análisis de DSC-TGA y el análisis magnético de susceptibilidad. La estructura propuesta se corroboró por medio de un estudio computacional usando los programas Gaussian09® y AIMAII®, utilizando el híbrido RB3LYP DFT con los equipos 6-31G y Alhrich-TZV. Se compararon los valores calculados de las frecuencias vibracionales con los valores experimentales de FTIR. Se evaluaron las características fotofísicas del complejo sintetizado usando espectroscopia UV-visible y se compararon con la vibración vertical obtenida de TDDFT. Las frecuencias teóricas vibracionales y los espectros UV-VIS coinciden con los valores experimentales. Además, se calcularon las órbitas moleculares (HOMO - LUMO) y el potencial electrostático molecular del complejo usando la misma aproximación teórica. Los resultados demostraron la interacción entre tres receptores de átomos coordinados y el ion del Cu(I).]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[Resumo Um novo complexo de Cu(I) elaborado pela reação de ácido cianúrico (ttc) e perclorato de cobre (II) hexahidratado foi sintetizado de maneira exitosa por meio de um método lento de sedimentação em um solvente de DMF a temperatura ambiente. A estrutura molecular do composto se determinou utilizando MALDI-TOF, espectroscopia de UV-VIS e FTIR, DSC-TGA e análise magnético de susceptibilidade. A estrutura proposta se corroborou por meio de um estudo computacional usando os programas Gaussian09® e AIMAII®, utilizando o híbrido RB3LYP DFT com os equipamentos 6-31G e Alhirich-TZV. Se compararam os valores calculados das frequências vibracionais com os valores experimentais de FTIR. Se avaliaram as características fotofísicas do complexo sintetizado utilizando espectroscopia UV-VIS e se compararam com a vibração vertical obtida de TDDFT. As frequências teóricas vibracionais e os espectros UV-VIS coincidem com os valores experimentais. Além disso, se calcularam as órbitas moleculares (HOMO - LUMO) e o potencial eletrostático molecular do complexo utilizando a mesma aproximação teórica. Os resultados demonstraram a interação entre três receptores de átomos coordenados e o íon de Cu(I).]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[coordination complex]]></kwd>
<kwd lng="en"><![CDATA[copper perchlorate]]></kwd>
<kwd lng="en"><![CDATA[trithiocyanuric acid]]></kwd>
<kwd lng="en"><![CDATA[DFT calculations]]></kwd>
<kwd lng="es"><![CDATA[complejo de coordinación]]></kwd>
<kwd lng="es"><![CDATA[perclorato de cobre]]></kwd>
<kwd lng="es"><![CDATA[ácido cianúrico]]></kwd>
<kwd lng="es"><![CDATA[cálculos DFT]]></kwd>
<kwd lng="pt"><![CDATA[complexo de coordenação]]></kwd>
<kwd lng="pt"><![CDATA[perclorato de cobre]]></kwd>
<kwd lng="pt"><![CDATA[ácido cianúrico]]></kwd>
<kwd lng="pt"><![CDATA[cálculos DFT]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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