<?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>S0120-28042018000100064</article-id>
<article-id pub-id-type="doi">10.15446/rev.colomb.quim.v47n1.62419</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina]]></article-title>
<article-title xml:lang="en"><![CDATA[Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine]]></article-title>
<article-title xml:lang="pt"><![CDATA[Efeito da estrutura molecular no espectro eletrônico vertical da oxoglaucina]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hernández]]></surname>
<given-names><![CDATA[Diana M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Rodríguez-Serrano]]></surname>
<given-names><![CDATA[Ángela]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Doerr]]></surname>
<given-names><![CDATA[Markus]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Daza]]></surname>
<given-names><![CDATA[Martha C.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Industrial de Santander Grupo de Bioquímica Teórica ]]></institution>
<addr-line><![CDATA[Bucaramanga ]]></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>64</fpage>
<lpage>76</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0120-28042018000100064&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0120-28042018000100064&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0120-28042018000100064&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se investigó el espectro electrónico vertical de la oxoglaucina utilizando el método de interacción de configuraciones multi-referencial (DFT/MRCI). Se analizó el efecto de los grupos metilo y metoxilo sobre la geometría y la distribución energética de los estados excitados de baja energía utilizando la base TZVP. Se encontró que, en los mínimos del estado fundamental de oxoglaucina, oxoglaucina sin grupos metilo y sin grupos metoxilo, los estados excitados singulete de más baja energía son de tipo n&#1055;* (S1) y &#1055;&#1055;* (S2) y que los estados triplete &#1055;&#1055;* (T1) y n&#1055;* (T2) son energéticamente accesibles desde S1 Desde el punto de vista energético, se encontró que el canal más eficiente para el entrecruzamiento de sistemas singulete-triplete es 1(n&#1055;*)3(&#1055;&#1055;*). Aunque la presencia de los grupos metilo y metoxilo distorsionan la planaridad del sistema de anillos, su efecto en la distribución (vertical) de los estados singulete y triplete de más baja energía es mínimo.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The vertical electronic spectrum of oxoglaucine by means of a multireference configuration interaction method (DFT/ MRCI) was studied. The effect of both methyl and methoxy groups on the geometries and energetic distribution of the low-lying excited states was analyzed. The results show that, by means of the TZVP basis set, at the ground state minima of oxoglaucine, oxoglaucine without methyl and methoxy groups, the lowest excited singlet states are of n&#1055;* (S1) and &#1055;&#1055;* (S2) type. Triplet states of &#1055;&#1055;* (T1) and n&#1055;* (T2) type are energetically accessible from S1. From the energetic point of view, it can be proposed that the channel for an efficient intersystem crossing 1(n&#1055;*)3(&#1055;&#1055;*) is plausible. Although the presence of the methyl and methoxyl groups distort the planarity of the rings system, the effect in the vertical distribution of the lowest lying singlet and triplet states can be considered as negligible.]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[Resumo O espectro eletrônico vertical da oxoglaucina foi investigado por meio do método de interação de configurações multi referência (DFT/MRCI). Foi estudado o efeito dos grupos metilo e metoxi nas geometrias e na distribuição energética dos estados excitados de baixa energia utilizando a base TZVP. Os resultados mostram que nos mínimos do estado fundamental da oxoglaucina, a oxoglaucina sem grupos metilo e metoxi os estados excitados singletos de mais baixa energia são de tipo n&#1055;* (S1) y &#1055;&#1055;* (S2) e que os estados tripletos do tipo &#1055;&#1055;* (T1) e n&#1055;* (T2) são energeticamente acessíveis a partir de S1 Do ponto de vista energético, pode-se propor que o canal para um cruzamento intersistema eficiente 1(n&#1055;*)3(&#1055;&#1055;*) seja plausível. Embora a presença dos grupos metilo e metoxilo distorçam a planaridade do sistema de anéis, o efeito na distribuição vertical dos estados de singleto e de tripleto de mais baixa energía pode ser considerado negligenciável.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[oxoglaucina]]></kwd>
<kwd lng="es"><![CDATA[fitoalexinas]]></kwd>
<kwd lng="es"><![CDATA[espectro vertical]]></kwd>
<kwd lng="es"><![CDATA[DFT/MRCI]]></kwd>
<kwd lng="es"><![CDATA[TDDFT]]></kwd>
<kwd lng="en"><![CDATA[Oxoglaucine]]></kwd>
<kwd lng="en"><![CDATA[phytoalexines]]></kwd>
<kwd lng="en"><![CDATA[vertical spectrum]]></kwd>
<kwd lng="en"><![CDATA[DFT/MRCI]]></kwd>
<kwd lng="en"><![CDATA[TDDFT]]></kwd>
<kwd lng="pt"><![CDATA[oxoglaucina]]></kwd>
<kwd lng="pt"><![CDATA[fitoalexinas]]></kwd>
<kwd lng="pt"><![CDATA[espectro vertical]]></kwd>
<kwd lng="pt"><![CDATA[DFT/MRCI]]></kwd>
<kwd lng="pt"><![CDATA[TDDFT]]></kwd>
</kwd-group>
</article-meta>
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