<?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>0120-2804</journal-id>
<journal-title><![CDATA[Revista Colombiana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev.Colomb.Quim.]]></abbrev-journal-title>
<issn>0120-2804</issn>
<publisher>
<publisher-name><![CDATA[Departamento de Química,  Universidad Nacional de Colombia.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0120-28042018000100077</article-id>
<article-id pub-id-type="doi">10.15446/rev.colomb.quim.v47n1.66281</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Synthesis, characterization, X-ray crystal structure and DFT calculations of 4-([2,2&#8217;:6&#8217;,2 &#8217;&#8217; -terpyridin]-4&#8217;-yl)phenol]]></article-title>
<article-title xml:lang="es"><![CDATA[Síntesis, caracterización, estructura cristalina y cálculos DFT para el 4-([2,2&#8217;:6&#8217;,2 &#8217;&#8217; -terpiridin]-4&#8217;-il)fenol]]></article-title>
<article-title xml:lang="pt"><![CDATA[Síntese, caracterização, estrutura de cristal e cálculos DFT para o 4-([2,2&#8217;:6&#8217;,2 &#8217;&#8217; -terpiridina]-4&#8217;-il)fenol]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Agudelo]]></surname>
<given-names><![CDATA[Brian Castro]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ochoa-Puentes]]></surname>
<given-names><![CDATA[Cristian]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Rodriguez-Córdoba]]></surname>
<given-names><![CDATA[William]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Reiber]]></surname>
<given-names><![CDATA[Andreas]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Sierra]]></surname>
<given-names><![CDATA[César A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional de Colombia Departamento de Química Grupo de Investigación en Macromoléculas]]></institution>
<addr-line><![CDATA[Bogotá ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Nacional de Colombia Facultad de ciencias Escuela de Física, Laboratorio de Fotónica y Optoelectrónica]]></institution>
<addr-line><![CDATA[Medellín ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad de los Andes Departamento de Química ]]></institution>
<addr-line><![CDATA[Bogotá ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>04</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>04</month>
<year>2018</year>
</pub-date>
<volume>47</volume>
<numero>1</numero>
<fpage>77</fpage>
<lpage>85</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0120-28042018000100077&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0120-28042018000100077&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0120-28042018000100077&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The synthesis of new terpyridine (Tpy) derivatives has been subject of extensive research due to its potential as functional materials for solar energy conversion, among other applications. In this contribution, the 4-([2,2':6',2"-terpyndm]-4'-yl)phenol (TpyOH) was synthesized, characterized and studied through several methods, including X-ray crystallography and computational approaches. Single crystal X-ray structure analysis shows that TpyOH is essentially planar, with dihedral angles of about 5.03° between the central pyridinyl and the phenolic ring, and also 6.05 and 12.2° in the terpyridine moiety. In the crystal, molecules are linked by intermolecular hydrogen bonds and through &#1055;- &#1055; stacking interactions. Using a time dependent density functional theory approach and taking into account bulk solvent effects, the absorption and fluorescence spectra of TpyOH were investigated and compared. The TD-DFT S0&#8594;Sn and S1 &#8594;S0 transition energies are in good agreement with experimental results. The frontier molecular orbitals analysis showed that the low-energy absorption band has an intraligand charge transfer character (ICT), while the high-energy band is a common feature of &#1055;- &#1055;* transitions of the Tpy moiety. The S1&#8594;S0 emission transition also has an ICT character, with a 90% contribution from the HOMO&#8594;LUMO transitions.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La síntesis de derivados terpiridinicos (Tpy) se ha investigado ampliamente debido a su potencial para la conversión de energía solar En este artículo se sintetizó y caracterizó el 4-([2,2':6',2"-terpiridin]-4'-il)fenol (TpyOH), a través de varias metodologías como la cristalografía de rayos X y herramientas computacionales. El análisis de rayos X de monocristal mostró que el TpyOH es plano, con ángulos diedros de 5,03° entre el piridinilo central y el anillo fenólico, con presencia de ángulos de 6,05 y 12,2° en la porción terpiridínica. En el cristal, las moléculas están unidas por enlaces de hidrógeno intermoleculares y mediante interacciones de apilamiento n-n. Utilizando cálculos DFT dependientes del tiempo (TD-DFT) y teniendo en cuenta el efecto de los disolventes, se investigaron y compararon los espectros de absorción y fluorescencia de TpyOH. Las energías de transición TD-DFT de S0&#8594;Sn y S1&#8594;S0 concuerdan con los resultados experimentales. El análisis de orbitales moleculares de frontera mostró que la banda de absorción de baja energía corresponde a transferencia de carga intraligando (ICT); mientras que la banda de alta energía es común en las transiciones &#1055;-&#1055;* del resto Tpy. La emisión debido a la transición S1&#8594;S0 corresponde a ICT, con una contribución del 90% proveniente de transiciones HOMO&#8594;LUMO.]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[Resumo A síntese de derivados de terpiridina (Tpy) tem sido estudada devido ao seu potencial para a conversão de energia solar. Nesta contribuição, o 4-([2,2':6',2"- terpindina]-4'-il) fenol (TpyOH) foi sintetizado, caracterizado e estudado por vários métodos A análise de estrutura de raios X de cristal único mostra que o TpyOH é plano, com Ångulos diedros de 5,03 ° entre o piridinilo central e o anel fenólico, e também 6,05 e 12,2 ° na porção de terpiridina No cristal, as moléculas são ligadas por ligações intermoleculares de hidrogênio e através de interações de empilhamento n-n. Usando uma abordagem da teoria funcional da densidade dependente do tempo e levando em consideração os efeitos do solvente em massa, foram investigados e comparados os espectros de absorção e fluorescência do TpyOH As energias de transição TD-DFT S0&#8594;Sn e S1&#8594;S0 estão de acordo com os resultados experimentais A análise de orbitários moleculares de fronteira mostrou que a banda de absorção de baixa energia possui um caráter de transferência de carga intraligando (TIC), enquanto a banda de alta energia é uma característica comum das transições &#1055;-&#1055;* da fração Tpy. A transição de emissão S1&#8594;S0 também tem um caráter TIC, com uma contribuição de 90% das transições HOMO&#8594;LUMO.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Terpyridine]]></kwd>
<kwd lng="en"><![CDATA[Krönhke reaction]]></kwd>
<kwd lng="en"><![CDATA[Crystal structure]]></kwd>
<kwd lng="en"><![CDATA[TD-DFT]]></kwd>
<kwd lng="es"><![CDATA[Terpiuridina]]></kwd>
<kwd lng="es"><![CDATA[reacción de Krönhke]]></kwd>
<kwd lng="es"><![CDATA[estructura cristalina]]></kwd>
<kwd lng="es"><![CDATA[TD-DFT]]></kwd>
<kwd lng="pt"><![CDATA[Terpiridine]]></kwd>
<kwd lng="pt"><![CDATA[reação de Krönhke]]></kwd>
<kwd lng="pt"><![CDATA[estrutura de cristal]]></kwd>
<kwd lng="pt"><![CDATA[TD-DFT]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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