<?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>0250-5460</journal-id>
<journal-title><![CDATA[Revista Boliviana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. Bol. Quim]]></abbrev-journal-title>
<issn>0250-5460</issn>
<publisher>
<publisher-name><![CDATA[Universidad Mayor de San Andrés]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0250-54602024000200054</article-id>
<article-id pub-id-type="doi">10.34098/2078-3949.41.2.5</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[1 H and 13 C NMR conformational properties calculated by Spartan 18, and 400/125.77 MHz experimental data of methyl &#946;-orcinolcarboxylate and atranorin, a comparative study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vila]]></surname>
<given-names><![CDATA[José L.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Bravo]]></surname>
<given-names><![CDATA[José A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,aff1  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2024</year>
</pub-date>
<volume>41</volume>
<numero>2</numero>
<fpage>54</fpage>
<lpage>60</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_arttext&amp;pid=S0250-54602024000200054&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_abstract&amp;pid=S0250-54602024000200054&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_pdf&amp;pid=S0250-54602024000200054&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract 1H and 13C NMR properties calculated by Spartan 18 and 400/125.77 MHz experimental data of methyl &#946;-orcinolcarboxylate and atranorin, a comparative study The structural parameters of methyl &#946;-orcinolcarboxylate and atranorin were determined by B3LYP with the base set 6-31G*. The results of the optimized molecular structure are presented and compared with the available X-ray data of the molecules. A comparative analysis of the experimental 1H and13C NMR spectra and calculated values is exposed and discussed. The theorectical quantum calculations resulted a good predictive structural determination approach for small organic molecules.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Propiedades conformacionales de RMN de 1H y 13C calculadas con Spartan 18 y datos experimentales de 400/125,77 MHz de &#946;-orcinolcarboxilato de metilo y atranorina, un estudio comparativo . Los parámetros estructurales del metil &#946;-orcinolcarboxilato y la atranorina se determinaron mediante B3LYP con el conjunto base 6-31G*. Se presentan los resultados de la estructura molecular optimizada y se comparan con los datos de rayos X disponibles de las moléculas. Se expone y discute un análisis comparativo de los espectros de RMN 1H y 13C experimentales y los valores calculados. Los cálculos cuánticos teóricos dieron como resultado un buen enfoque de determinación estructural predictiva para moléculas orgánicas pequeñas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[NMR spectra]]></kwd>
<kwd lng="en"><![CDATA[Spartan 18 software]]></kwd>
<kwd lng="en"><![CDATA[Atranorin]]></kwd>
<kwd lng="en"><![CDATA[Methyl &#946;-orcinolcarboxylate]]></kwd>
<kwd lng="en"><![CDATA[Chemical shifts]]></kwd>
<kwd lng="en"><![CDATA[Lichens]]></kwd>
<kwd lng="es"><![CDATA[Espectros de RMN]]></kwd>
<kwd lng="es"><![CDATA[Software Spartan 18]]></kwd>
<kwd lng="es"><![CDATA[Atranorina]]></kwd>
<kwd lng="es"><![CDATA[Metil &#946;-orcinolcarboxilato]]></kwd>
<kwd lng="es"><![CDATA[Desplazamienros químicos]]></kwd>
<kwd lng="es"><![CDATA[Líquenes]]></kwd>
</kwd-group>
</article-meta>
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