<?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>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2024000100088</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v68i1.1926</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Understanding Experimental Facts for the Transformation of Perezone into &#945;- and &#946;-pipitzols]]></article-title>
<article-title xml:lang="es"><![CDATA[Comprensión de los hechos experimentales para la transformación de la perezona en &#945;- y &#946;-pipitzoles]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Murillo-Herrera]]></surname>
<given-names><![CDATA[Luis Mauricio]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Soto-Suárez]]></surname>
<given-names><![CDATA[Fátima]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hernández-Huerta]]></surname>
<given-names><![CDATA[Eduardo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ramírez-Gualito]]></surname>
<given-names><![CDATA[Karla]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ortiz-Reynoso]]></surname>
<given-names><![CDATA[Mariana]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Quijano-Quiñones]]></surname>
<given-names><![CDATA[Ramiro F.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[Gabriel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Instituto de Química ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,University of York Department of Chemistry ]]></institution>
<addr-line><![CDATA[York ]]></addr-line>
<country>United Kingdom</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Anáhuac México Facultad de Ingeniería ]]></institution>
<addr-line><![CDATA[ Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad Autónoma del Estado de México Facultad de Química ]]></institution>
<addr-line><![CDATA[ Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af5">
<institution><![CDATA[,Universidad Autónoma de Yucatán Facultad de Química ]]></institution>
<addr-line><![CDATA[Mérida Yucatán]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2024</year>
</pub-date>
<volume>68</volume>
<numero>1</numero>
<fpage>88</fpage>
<lpage>98</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2024000100088&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2024000100088&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2024000100088&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. Under thermal conditions perezone, a sesquiterpene quinone, forms an equimolar amount of (- and &#946;-pipitzol through an intermolecular cycloaddition reaction. Computational calculations at M06-2x/6-311++G(2d,2p) level of theory of the transition states and the associated reaction paths allow justifying the experimental observations. Only exo adducts are observed experimentally, which is in line with the calculated energy difference of 6.5 kcal/mol between the transition states associated with the endo and exo adducts. Activation free energy was accurately predicted, those the uncatalyzed thermal process of cycloaddition requires 37.0 kcal/mol. The study of the potential energy surface allows to establish the existence of folded conformers of perezone in the potential energy surface.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. En condiciones térmicas la perezona, una quinona sesquiterpénica, forma, cantidades equimolares de (- y &#946;-pipitzoles a través de una reacción de cicloadición intramolecular. A nivel M06-2x/6-311++G(2d,2p) el cálculo de los estados de transición y de las trayectorias de reacción asociadas permiten justificar los resultados observados. Desde el punto de vista experimental sólo se forman los aductos exo y no los endo pues los estados de transición relacionados muestran una diferencia energética de 6.5 kcal/mol. La energía de activación calculada para el procedo desprovisto de catálisis es de 37.0 kcal/mol. El estudio de la superficie de energía potencial permite establecer la existencia de confórmeros plegados de la perezona.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Perezone]]></kwd>
<kwd lng="en"><![CDATA[(-pipitzol]]></kwd>
<kwd lng="en"><![CDATA[&#946;-pipitzol]]></kwd>
<kwd lng="en"><![CDATA[reaction mechanism]]></kwd>
<kwd lng="en"><![CDATA[concerted reaction]]></kwd>
<kwd lng="es"><![CDATA[Perezona]]></kwd>
<kwd lng="es"><![CDATA[&#945;-pipitzol]]></kwd>
<kwd lng="es"><![CDATA[&#946;-pipitzol]]></kwd>
<kwd lng="es"><![CDATA[mecanismo de reacción]]></kwd>
<kwd lng="es"><![CDATA[reacción concertada]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Walls]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Padilla]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Giral]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Romo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Tel. Lett]]></source>
<year>1965</year>
<page-range>1577-82</page-range></nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Walls]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Padilla]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Giral]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Escobar]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Tetrahedron]]></source>
<year>1966</year>
<volume>22</volume>
<page-range>2387-99</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Evans]]></surname>
<given-names><![CDATA[S.V.]]></given-names>
</name>
<name>
<surname><![CDATA[Yee]]></surname>
<given-names><![CDATA[V.C.]]></given-names>
</name>
<name>
<surname><![CDATA[García-Garibay]]></surname>
<given-names><![CDATA[M.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Trotter]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Acta Cryst]]></source>
<year>1994</year>
<volume>C50</volume>
<page-range>278-81</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ylijoki]]></surname>
<given-names><![CDATA[K.E.O.]]></given-names>
</name>
<name>
<surname><![CDATA[Stryker]]></surname>
<given-names><![CDATA[J.M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem Rev]]></source>
<year>2013</year>
<volume>113</volume>
<page-range>2244-66</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Weld]]></surname>
<given-names><![CDATA[M.C.]]></given-names>
</name>
</person-group>
<source><![CDATA[Ann. Ueber die Pipitzahoïnsäure, eineneigenthümlichen Pflanzenstoff]]></source>
<year>1855</year>
<volume>95</volume>
<page-range>188-92</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ortiz-Reynoso]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuevas González-Bravo]]></surname>
<given-names><![CDATA[G. E.]]></given-names>
</name>
</person-group>
<source><![CDATA[History of Pharmacy and Pharmaceuticals]]></source>
<year>2022</year>
<volume>64</volume>
<page-range>154-86</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rio de la Loza]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Discurso pronunciado por el catedrático de Química Médica de la Escuela de Medicina el Noviembre 23, 1852. Periódico de la Escuela de Medicina]]></source>
<year>1853</year>
<volume>1</volume>
<page-range>131-7</page-range></nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pérez]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Remitido. La Unión Médica]]></source>
<year>1857</year>
<volume>2</volume>
<page-range>44-6</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pérez]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[La Farmacia]]></source>
<year>1890</year>
<volume>1</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>101-7</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Remfry]]></surname>
<given-names><![CDATA[F.G.P.]]></given-names>
</name>
</person-group>
<source><![CDATA[CXVI-Perezone. J. Chem. Soc]]></source>
<year>1913</year>
<volume>103</volume>
<page-range>1076-88</page-range></nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kögl]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Boer]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Rec. Trav. Chim]]></source>
<year>1935</year>
<volume>54</volume>
<page-range>779-94</page-range></nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Walls]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Salmón]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Padilla]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Romo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Bol. Inst. Quím. Univ. Nac. Auton. Mex]]></source>
<year>1965</year>
<volume>17</volume>
<page-range>3-15</page-range></nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Archer]]></surname>
<given-names><![CDATA[D.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Thomson]]></surname>
<given-names><![CDATA[R.H.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Soc. Chem. Commun]]></source>
<year>1965</year>
<page-range>354-5</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bates]]></surname>
<given-names><![CDATA[R.B.]]></given-names>
</name>
<name>
<surname><![CDATA[Paknikar]]></surname>
<given-names><![CDATA[S.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Thalacker]]></surname>
<given-names><![CDATA[V.P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem &amp; Ind]]></source>
<year>1965</year>
</nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wagner]]></surname>
<given-names><![CDATA[E.R.]]></given-names>
</name>
<name>
<surname><![CDATA[Moss]]></surname>
<given-names><![CDATA[R.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Brooker]]></surname>
<given-names><![CDATA[R.M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Tet. Lett]]></source>
<year>1965</year>
<volume>47</volume>
<page-range>4233-9</page-range></nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cortés]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Salmón]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Walls]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
</person-group>
<source><![CDATA[Bol. Inst. Quim. Univ. Nal. Autón. Méx]]></source>
<year>1965</year>
<volume>17</volume>
<page-range>19-33</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Mendoza]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[García]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
</person-group>
<source><![CDATA[Tetrahedron]]></source>
<year>1977</year>
<volume>33</volume>
<page-range>1573-6</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Woodward]]></surname>
<given-names><![CDATA[R.B.]]></given-names>
</name>
<name>
<surname><![CDATA[Hoffman]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[The Conservation of Orbital Symmetry]]></source>
<year>1970</year>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Academic Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Barquera-Lozada]]></surname>
<given-names><![CDATA[J.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Org. Chem]]></source>
<year>2009</year>
<volume>74</volume>
<page-range>874-83</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Barquera-Lozada]]></surname>
<given-names><![CDATA[J.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Quiroz-Garcia]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Quijano]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Org. Chem]]></source>
<year>2010</year>
<volume>75</volume>
<page-range>2139-46</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Aguilar-Martínez]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bautista-Martínez]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Macías-Ruvalcaba]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[González]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Tovar]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Marín del Alizal]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Collera]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Org. Chem]]></source>
<year>2001</year>
<volume>66</volume>
<page-range>8349-63</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[El deuterio, mi pequeño y valioso ayudante para estudiar productos naturales, en Paredes-López, O.; Estrada-Orihuela, S (eds.) Aportaciones científicas y humanísticas mexicanas en el siglo XX]]></source>
<year>2008</year>
<publisher-name><![CDATA[Fondo de Cultura Económica]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lowry]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
<name>
<surname><![CDATA[Richardson]]></surname>
<given-names><![CDATA[K.S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Mechanism and Theory in Organic Chemistry]]></source>
<year>1976</year>
<edition>2a</edition>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Harper &amp; Row]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zepeda]]></surname>
<given-names><![CDATA[L.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Burgueño-Tapia]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Pérez-Hernández]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Reson. Chem]]></source>
<year>2013</year>
<volume>51</volume>
<page-range>245-50</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Paton]]></surname>
<given-names><![CDATA[R.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Liang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Houk]]></surname>
<given-names><![CDATA[K.N.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Am. Chem. Soc]]></source>
<year>2013</year>
<volume>135</volume>
<page-range>15642-9</page-range></nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bader]]></surname>
<given-names><![CDATA[R. F. W]]></given-names>
</name>
</person-group>
<source><![CDATA[Atoms in Molecules.A Quantum Theory]]></source>
<year>1990</year>
<publisher-name><![CDATA[Clarendon Press. Oxford]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Keith]]></surname>
<given-names><![CDATA[T.A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Version (13.11.04), TK Gristmill Software, Overlan]]></source>
<year>2013</year>
<publisher-loc><![CDATA[USA ]]></publisher-loc>
<publisher-name><![CDATA[Oveland Park KS]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B28">
<label>28</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Joseph R. Lane]]></surname>
<given-names><![CDATA[J. C.-G.]]></given-names>
</name>
<name>
<surname><![CDATA[Piquemal]]></surname>
<given-names><![CDATA[J.-P.]]></given-names>
</name>
<name>
<surname><![CDATA[Miller]]></surname>
<given-names><![CDATA[B. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Kjaergaard]]></surname>
<given-names><![CDATA[H. G. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Theory Comput]]></source>
<year>2013</year>
<volume>9</volume>
<page-range>3263-6</page-range></nlm-citation>
</ref>
<ref id="B29">
<label>29</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Boto]]></surname>
<given-names><![CDATA[R.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Peccati]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Laplaza]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Quan]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Carbone]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Piquemal]]></surname>
<given-names><![CDATA[J.P.]]></given-names>
</name>
<name>
<surname><![CDATA[Maday]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Contreras-García]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. TheoryComput]]></source>
<year>2020</year>
<volume>7</volume>
<page-range>4150-8</page-range></nlm-citation>
</ref>
<ref id="B30">
<label>30</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Frisch]]></surname>
<given-names><![CDATA[M.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Trucks]]></surname>
<given-names><![CDATA[G. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Schlegel]]></surname>
<given-names><![CDATA[H. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Scuseria]]></surname>
<given-names><![CDATA[G. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Robb]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheeseman]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Scalmani]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Barone]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Nakatsuji]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Caricato]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Hratchian]]></surname>
<given-names><![CDATA[H. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Izmaylov]]></surname>
<given-names><![CDATA[A. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Bloino]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Zheng]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Sonnenberg]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Hada]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Ehara]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Toyota]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Fukuda]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Hasegawa]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ishida]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Nakajima]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Honda]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Kitao]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Nakai]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Vreven]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Montgomery]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Peralta]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Ogliaro]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Bearpark]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Heyd]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Brothers]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Kudin]]></surname>
<given-names><![CDATA[K. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Staroverov]]></surname>
<given-names><![CDATA[V. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Keith]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Kobayashi]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Normand]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Raghavachari]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Rendell]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Burant]]></surname>
<given-names><![CDATA[J. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Iyengar]]></surname>
<given-names><![CDATA[S. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cossi]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Rega]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Millam]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Klene]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Knox]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Cross]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Bakken]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Adamo]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Jaramillo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Gomperts]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Stratmann]]></surname>
<given-names><![CDATA[R. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Yazyev]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Austin]]></surname>
<given-names><![CDATA[A. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cammi]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Pomelli]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Ochterski]]></surname>
<given-names><![CDATA[J. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Martin]]></surname>
<given-names><![CDATA[R. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Morokuma]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Zakrzewski]]></surname>
<given-names><![CDATA[V. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Voth]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Salvador]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Dannenberg]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Dapprich]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Daniels]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Farkas]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Foresman]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Ortiz]]></surname>
<given-names><![CDATA[J. V.]]></given-names>
</name>
<name>
<surname><![CDATA[Cioslowski]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Fox]]></surname>
<given-names><![CDATA[D. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Gaussian 09, Revision D.01]]></source>
<year>2013</year>
<publisher-loc><![CDATA[Wallingford CT ]]></publisher-loc>
<publisher-name><![CDATA[Gaussian, Inc.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B31">
<label>31</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Truhlar]]></surname>
<given-names><![CDATA[D.G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Acc. Chem. Res]]></source>
<year>2008</year>
<volume>41</volume>
<page-range>157-67</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sánchez]]></surname>
<given-names><![CDATA[I. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Yañez]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Enríquez]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Org. Chem]]></source>
<year>1981</year>
<volume>46</volume>
<page-range>2818-9</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sánchez]]></surname>
<given-names><![CDATA[I.H.]]></given-names>
</name>
<name>
<surname><![CDATA[Basurto]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Joseph-Nathan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Nat Prod]]></source>
<year>1984</year>
<volume>47</volume>
<page-range>382-3</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Humphrey]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Dalke]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Schulten]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mol. Graphics]]></source>
<year>1996</year>
<volume>14</volume>
<page-range>33-8</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
