<?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>0120-100X</journal-id>
<journal-title><![CDATA[Revista ION]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. ion]]></abbrev-journal-title>
<issn>0120-100X</issn>
<publisher>
<publisher-name><![CDATA[Universidad Industrial de Santander]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0120-100X2018000200051</article-id>
<article-id pub-id-type="doi">10.18273/revion.v31n2-2018004</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Estudio computacional conformacional, espectroscópico, ONL, HOMO-LUMO y reactividad de 1,3,5-trifenilpirazol]]></article-title>
<article-title xml:lang="en"><![CDATA[Conformational, spectroscopic, NLO, HOMO-LUMO and reactivity of 1,3,5-triphenylpirazole computational study]]></article-title>
<article-title xml:lang="pt"><![CDATA[Estudo conformacional através de simulação computacional, espectroscópico, ONL, HOMO-LUMO e reactividade de 1,3,5-trifenilpirazol]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Blanco-Acuña]]></surname>
<given-names><![CDATA[Edgard Fabián]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pérez-Hincapié]]></surname>
<given-names><![CDATA[Liddier]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pérez-Gamboa]]></surname>
<given-names><![CDATA[Alfredo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Castellar-Ortega]]></surname>
<given-names><![CDATA[Grey]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Cely-Bautista]]></surname>
<given-names><![CDATA[María]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad del Atlántico Programa de Química ]]></institution>
<addr-line><![CDATA[Barranquilla ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Autónoma del Caribe Facultad de Ingeniería ]]></institution>
<addr-line><![CDATA[Barranquilla ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2018</year>
</pub-date>
<volume>31</volume>
<numero>2</numero>
<fpage>51</fpage>
<lpage>66</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0120-100X2018000200051&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0120-100X2018000200051&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0120-100X2018000200051&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Los parámetros estructurales de 1,3,5-trifenilpirazol se determinaron con DFT/cam-B3LYP con el conjunto de bases 6-311++G(d,p). Los resultados de la estructura molecular optimizada se presentan y comparan con los datos disponibles de rayos X de la molécula o moléculas muy similares. Se proporciona un análisis completo de los espectros observados de las mediciones espectrales de FT-IR, RMN (1H y 13C) y absorción UV-Vis con TD-DFT en la misma función y conjunto de bases. Los descriptores de reactividad global y local han sido determinados. Las propiedades ONL de esta molécula también fueron investigadas. Las distribuciones de cargas del análisis de poblaciones naturales y el mapa de potencial electrostático están correlacionados. Los resultados calculados y los hallazgos experimentales se discuten y se correlacionan.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The structural parameters of 1,3,5-triphenylpyrazole were determined with DFT/cam-B3LYP with the base set 6-311++G(d,p). The results of the optimized molecular structure are presented and compared with the available X-ray data of the molecule or very similar molecules. A complete analysis of the observed spectra of the spectral measurements of FT-IR, NMR (1H and 13C) and UV-Vis absorption with TD-DFT with the same function and set of bases is provided. The descriptors of global and local reactivity have been determined. The NLO properties of this molecule were also investigated. The distributions of NPA and MEP loads are correlated. The calculated results and the experimental findings are discussed and correlated.]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[Resumo Os parâmetros estruturais do 1,3,5-trifenilpirazole foram determinados com DFT/cam-B3LYP com o conjunto de bases 6-311++G(d,p). Os resultados da estrutura molecular otimizada são apresentados e comparados com os dados de raios-X disponíveis da molécula ou moléculas muito semelhantes. Uma análise completa dos espectros observados das medições espectrais de FT-IR, RMN (1H e 13C) e absorção UV-Vis com TD-DFT na mesma função e conjunto de bases é fornecida. As propriedades NLO desta molécula também foram investigadas. As distribuições de cargas NPA e MEP estão correlacionadas. Os resultados calculados e os resultados experimentais são discutidos e correlacionados.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[química computacional]]></kwd>
<kwd lng="es"><![CDATA[teoría del funcional de la densidad (DFT)]]></kwd>
<kwd lng="es"><![CDATA[1,3,5-trifenilpirazol]]></kwd>
<kwd lng="es"><![CDATA[óptica no lineal]]></kwd>
<kwd lng="es"><![CDATA[orbitales HOMO-LUMO]]></kwd>
<kwd lng="es"><![CDATA[descriptores de la reactividad]]></kwd>
<kwd lng="en"><![CDATA[computational chemistry]]></kwd>
<kwd lng="en"><![CDATA[density functional theory (DFT)]]></kwd>
<kwd lng="en"><![CDATA[1,3,5-triphenylpyrazole]]></kwd>
<kwd lng="en"><![CDATA[nonlinear optics]]></kwd>
<kwd lng="en"><![CDATA[HOMO-LUMO orbitals]]></kwd>
<kwd lng="en"><![CDATA[reactivity descriptors]]></kwd>
<kwd lng="pt"><![CDATA[química computacional]]></kwd>
<kwd lng="pt"><![CDATA[teoria funcional de densidade (DFT)]]></kwd>
<kwd lng="pt"><![CDATA[1,3,5-trifenilpirazol]]></kwd>
<kwd lng="pt"><![CDATA[ótica não linear]]></kwd>
<kwd lng="pt"><![CDATA[orbitais HOMO-LUMO]]></kwd>
<kwd lng="pt"><![CDATA[descritores de reatividade]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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