<?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>2224-5421</journal-id>
<journal-title><![CDATA[Revista Cubana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Cub Quim]]></abbrev-journal-title>
<issn>2224-5421</issn>
<publisher>
<publisher-name><![CDATA[Ediciones UO, Universidad de Oriente]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2224-54212019000200174</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Aplicación de las teorías de funcionales de densidad y de Møller- Plesset de segundo orden en el estudio de acetilación de alcoholes]]></article-title>
<article-title xml:lang="en"><![CDATA[Application of the theories of functional density and møller - plesset second order in the study of alcohols acetylation]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Caglieri]]></surname>
<given-names><![CDATA[Silvana Claudia]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Macaño]]></surname>
<given-names><![CDATA[Héctor Rubén]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Tecnológica Nacional Facultad Regional Córdoba Centro de Investigación y Transferencia en Ingeniería Química Ambiental (CIQA)]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Argentina</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<volume>31</volume>
<numero>2</numero>
<fpage>174</fpage>
<lpage>184</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212019000200174&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212019000200174&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212019000200174&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN Se llevó a cabo un estudio teórico comparativo de reactividad de metanol, n-butanol, terc-butanol, fenol, p-nitrofenol y p-metilfenol frente a la reacción de acetilación, a través del análisis de los intermediarios de reacción correspondientes. La acetilación de alcoholes es una de las transformaciones más frecuentemente usadas en síntesis orgánica, ya que proporciona un medio eficiente y económico para proteger el grupo hidroxilo en un proceso sintético. Las energías de activación y las energías de los intermediarios de reacción, se calcularon con dos niveles de teoría DFT (B3LYP) y MP2 combinados con los conjuntos de base 3-21G* y 6-31G*.Los valores obtenidos se compararon con datos de literatura. El metanol presentó la mayor reactividad frente a la acetilación y el método DFT/6-31G* reportó los valores más bajos de energía.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT A comparative theoretical study of reactivity of methanol, n-butyl alcohol, tert-butyl alcohol, phenol.p-nitrophenol and p-methylphenol acetylation, through the analysis of the corresponding reaction intermediates was carried out. The acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl group in a synthetic process. The activation energies and the reaction intermediates energies, were calculated with two levels of theory DFT (B3LYP) and MP2 combined with basis set 3-21G* and 6-31G*.The calculated values were compared with literature data. The methanol presented the higher reactivity in the acetylation reaction and the DFT/6-31G* method reported the lower energy values.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[acetilación]]></kwd>
<kwd lng="es"><![CDATA[alcohol]]></kwd>
<kwd lng="es"><![CDATA[éster]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[MP2]]></kwd>
<kwd lng="en"><![CDATA[acetylation]]></kwd>
<kwd lng="en"><![CDATA[alcohol]]></kwd>
<kwd lng="en"><![CDATA[ester]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[MP2]]></kwd>
</kwd-group>
</article-meta>
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