<?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>0012-7353</journal-id>
<journal-title><![CDATA[DYNA]]></journal-title>
<abbrev-journal-title><![CDATA[Dyna rev.fac.nac.minas]]></abbrev-journal-title>
<issn>0012-7353</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional de Colombia]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0012-73532018000200064</article-id>
<article-id pub-id-type="doi">10.15446/dyna.v85n205.60221</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Verification of the vibrational theoretical assignment of the DADP using isotopic labelling]]></article-title>
<article-title xml:lang="es"><![CDATA[Verificación de la asignación vibracional teórica de DADP usando marcaje isotópico]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Espinosa-Fuentes]]></surname>
<given-names><![CDATA[Eduardo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Meza-Fuentes]]></surname>
<given-names><![CDATA[Edgardo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Colpas-Castillo]]></surname>
<given-names><![CDATA[Fredy]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Castro-Suarez]]></surname>
<given-names><![CDATA[John R.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Chiquillo-Correa]]></surname>
<given-names><![CDATA[Gilberto]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mora]]></surname>
<given-names><![CDATA[Malka]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Corporación Universidad de la Costa Departamento de Ingeniera Civil y Ambiental Grupo GESSA]]></institution>
<addr-line><![CDATA[Barranquilla ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Libre Grupo de investigación GIDE ]]></institution>
<addr-line><![CDATA[Barranquilla ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad de Cartagena Grupo de Carboquímica ]]></institution>
<addr-line><![CDATA[Cartagena ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad de Cartagena Grupo de Estudios en Materiales y Combustibles ]]></institution>
<addr-line><![CDATA[Cartagena ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af5">
<institution><![CDATA[,Fundación Universitaria Colombo Internacional Grupo KUAGRO ]]></institution>
<addr-line><![CDATA[Cartagena ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af6">
<institution><![CDATA[,Corporación Universidad de la Costa Departamento de Ciencias Exactas y Naturales ]]></institution>
<addr-line><![CDATA[Barranquilla ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<volume>85</volume>
<numero>205</numero>
<fpage>64</fpage>
<lpage>68</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0012-73532018000200064&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0012-73532018000200064&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0012-73532018000200064&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Este trabajo trata sobre la comparación de la asignación teórica del espectro vibracional de DADP con los desplazamientos experimentales por marcación isotópica. Para ello, se sintetizaron los isotopómeros DADP-C4 y DADP-C2, los cuales son isotopómeros parcialmente marcados. DADP-C4 y DADP-C2 fueron sintetizados a partir de acetona marcada isotópicamente en los átomos de carbonos del grupo metilo y carbonilo, respectivamente. La acetona y los compuestos isotopómeros de DADP fueron caracterizados usando espectroscopia Raman e Infrarroja. Las asignaciones teóricas fueron tomadas de estudios previos sobre la distribución de energía potencial de un modo vibracional, el cual proporciona una aproximación a las coordenadas internas relacionadas con cada banda vibracional. La marcación isotópica selectiva nos permitió acercarnos a la dependencia de cada banda, debido a que, la energía de una vibración molecular depende también de la masa recíproca de los átomos involucrados. En general, los resultados mostraron que algunas bandas asignadas experimentalmente no coinciden con las asignaciones teóricas mediante simulaciones mecánicas cuánticas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[diacetone diperoxide]]></kwd>
<kwd lng="en"><![CDATA[isotopomer]]></kwd>
<kwd lng="en"><![CDATA[Raman and infrared spectroscopy]]></kwd>
<kwd lng="en"><![CDATA[molecular vibration]]></kwd>
<kwd lng="es"><![CDATA[diacetona diperóxido]]></kwd>
<kwd lng="es"><![CDATA[isotopómero]]></kwd>
<kwd lng="es"><![CDATA[espectroscopia Raman e infrarroja]]></kwd>
<kwd lng="es"><![CDATA[vibración molecular]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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