<?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>S1870-249X2020000300230</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v64i3.1213</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Cloroquine and Hydroxychloroquine: The Yin-yang of these Drugs from a Theoretical Study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Martínez]]></surname>
<given-names><![CDATA[Ana]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Instituto de Investigaciones en Materiales Departamento de Materiales de Baja Dimensionalidad]]></institution>
<addr-line><![CDATA[CDMX ]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2020</year>
</pub-date>
<volume>64</volume>
<numero>3</numero>
<fpage>230</fpage>
<lpage>237</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2020000300230&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2020000300230&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2020000300230&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract On November 12, 2019 the first case of infection of a novel coronavirus (COVID-19) was identified at Wuhan, the capital of Hubei province in China. Regardless of the origin of this virus, which is uncertain, it has produced a pandemic that has been the cause of human deaths worldwide. Two drugs are being used as antiviral against this virus; cloroquine and hydroxychloroquine, although controversy exists concerning their effectiveness. The main objective of this report is to present the electronic properties of cloroquine and hydroxychloroquine that might help explain the action mechanisms against virus. The idea that emerges from this study is that acid-base equilibrium is not the only criteria of importance to explain the action mechanism, but that the oxide-reduction balance may also help explain the toxicity or effectiveness of these drugs. Being molecules able to oxidize other molecules is similar to yin-yang; a dualism that describes contrary forces, as oxidation may produce dysfunction and affect the conditions needed for viral infection, replication and propagation of the virus, but also contribute to increasing oxidative stress. These results offer a further step along the path of understanding these action mechanisms.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen El 12 de noviembre de 2019 se identificó el primer caso de infección de un nuevo coronavirus (COVID-19) en Wuhan, la capital de la provincia de Hubei en China. Independientemente del origen de este virus, que es incierto, ha producido una pandemia que ha sido la causa de muertes humanas en todo el mundo. Se están usando dos medicamentos como antivirales contra este virus; cloroquina e hidroxicloroquina, aunque existe controversia sobre su efectividad. El objetivo principal de este trabajo es presentar las propiedades electrónicas de la cloroquina y la hidroxicloroquina que podrían ayudar a explicar los mecanismos de acción contra los virus. La idea que surge de este estudio es que el equilibrio ácido-base no es el único criterio de importancia para explicar el mecanismo de acción, sino que el equilibrio óxido-reducción también puede ayudar a explicar la toxicidad o efectividad de estos medicamentos. Ser moléculas capaces de oxidar otras moléculas es similar al yin-yang; un dualismo que describe fuerzas contrarias, ya que la oxidación puede producir disfunción y afectar las condiciones necesarias para la infección viral, la replicación y la propagación del virus, pero también contribuye a aumentar el estrés oxidativo. Estos resultados ofrecen un paso más en el camino hacia la comprensión del mecanismo de acción.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[COVID-19]]></kwd>
<kwd lng="en"><![CDATA[SARS-CoV2]]></kwd>
<kwd lng="en"><![CDATA[coronavirus]]></kwd>
<kwd lng="en"><![CDATA[oxidation]]></kwd>
<kwd lng="en"><![CDATA[electroaccepting power]]></kwd>
<kwd lng="es"><![CDATA[COVID-19]]></kwd>
<kwd lng="es"><![CDATA[SARS-CoV2]]></kwd>
<kwd lng="es"><![CDATA[coronavirus]]></kwd>
<kwd lng="es"><![CDATA[oxidatción]]></kwd>
<kwd lng="es"><![CDATA[poder electroaceptor]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1.</label><nlm-citation citation-type="book">
<collab>WHO</collab>
<source><![CDATA[International Health Regulations, WHA58.3]]></source>
<year>2005</year>
<edition>2</edition>
<publisher-loc><![CDATA[Geneva ]]></publisher-loc>
<publisher-name><![CDATA[Health Organization]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B2">
<label>2.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Weiss]]></surname>
<given-names><![CDATA[S. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Navas-Martin]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Microbiol. Mol. Biol. Rev.]]></source>
<year>2005</year>
<volume>69</volume>
<page-range>635-64</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Masters]]></surname>
<given-names><![CDATA[P. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Adv. Virus Res.]]></source>
<year>2006</year>
<volume>66</volume>
<page-range>193-292</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bosch]]></surname>
<given-names><![CDATA[B.J.]]></given-names>
</name>
<name>
<surname><![CDATA[van der Zee]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[de Haan]]></surname>
<given-names><![CDATA[C.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Rottier]]></surname>
<given-names><![CDATA[P.J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Virol.]]></source>
<year>2003</year>
<volume>77</volume>
<page-range>8801-11</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhong]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Zheng]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[hen]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[Acta Pharm. Sinica B.]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B6">
<label>6.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tonnesmann]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Kandolf]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Lewalter]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<source><![CDATA[Immunopharmacol Immunotoxicol]]></source>
<year>2013</year>
<volume>35</volume>
<page-range>434-42</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ben-Zvi]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Kivity]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Langevitz]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Shoenfeld]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Clin. Rev. Allergy Immunol.]]></source>
<year>2012</year>
<volume>42</volume>
<page-range>145-53</page-range></nlm-citation>
</ref>
<ref id="B8">
<label>8.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Vincent]]></surname>
<given-names><![CDATA[M.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Bergeron]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Benjannet]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Virol. J.]]></source>
<year>2005</year>
<volume>2</volume>
<page-range>1-10</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Warhurst]]></surname>
<given-names><![CDATA[D. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Steele]]></surname>
<given-names><![CDATA[J. C. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Adagu]]></surname>
<given-names><![CDATA[I.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Craig]]></surname>
<given-names><![CDATA[J.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Cullander]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Antimicrobial Chemotherapy]]></source>
<year>2003</year>
<volume>52</volume>
<page-range>188-93</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Taccone]]></surname>
<given-names><![CDATA[F.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Gorham]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Vincent]]></surname>
<given-names><![CDATA[J.L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Lancet Respir. Med.]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B11">
<label>11.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Benjamin]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Rome]]></surname>
<given-names><![CDATA[M.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Jerry Avorn]]></surname>
<given-names><![CDATA[M.D.]]></given-names>
</name>
</person-group>
<source><![CDATA[New England J. of Med.]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B12">
<label>12.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gautret]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Lagier]]></surname>
<given-names><![CDATA[J.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Parola]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Int J Antimicrob]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B13">
<label>13.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gautret]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Lagier]]></surname>
<given-names><![CDATA[J.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Parola]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B14">
<label>14.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Alhazzani]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Moller]]></surname>
<given-names><![CDATA[M.H.]]></given-names>
</name>
<name>
<surname><![CDATA[Arabi]]></surname>
<given-names><![CDATA[Y.M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Intensive Care Med]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B15">
<label>15.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Al-Bari]]></surname>
<given-names><![CDATA[M.A.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Antimicrob. Chemother]]></source>
<year>2015</year>
<volume>70</volume>
<page-range>1608-21</page-range></nlm-citation>
</ref>
<ref id="B16">
<label>16.</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[Montgomery]]></surname>
<given-names><![CDATA[J. J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Vreven]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Kudin]]></surname>
<given-names><![CDATA[K. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Burant]]></surname>
<given-names><![CDATA[J. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Millam]]></surname>
<given-names><![CDATA[J. M.]]></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[Barone]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Cossi]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Scalmani]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Rega]]></surname>
<given-names><![CDATA[N.]]></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[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[Klene]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Knox]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Hratchian]]></surname>
<given-names><![CDATA[H. P.]]></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[Pomell]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Ochterski]]></surname>
<given-names><![CDATA[J. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Ayala]]></surname>
<given-names><![CDATA[P. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Morokuma]]></surname>
<given-names><![CDATA[K.]]></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[Zakrzewski]]></surname>
<given-names><![CDATA[V. G.]]></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[Strain]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Farkas]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Malick]]></surname>
<given-names><![CDATA[D. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Rabuck]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Raghavachari]]></surname>
<given-names><![CDATA[K.]]></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[Cui]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Baboul]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Clifford]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Cioslowski]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Stefanov]]></surname>
<given-names><![CDATA[B. B]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Liashenko]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Piskorz]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Komaromi]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Martin]]></surname>
<given-names><![CDATA[R. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Fox]]></surname>
<given-names><![CDATA[D. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Keith]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Al-Laham]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Peng]]></surname>
<given-names><![CDATA[C. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Nanayakkara]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Challacombe]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Gill]]></surname>
<given-names><![CDATA[P. M. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Wong]]></surname>
<given-names><![CDATA[M. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Gonzalez]]></surname>
<given-names><![CDATA[C.J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Pople A. Gaussian 09]]></source>
<year>2009</year>
<publisher-loc><![CDATA[CT ]]></publisher-loc>
<publisher-name><![CDATA[Inc. Wallingford]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B17">
<label>17.</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[Theor. Chem. Acc.]]></source>
<year>2008</year>
<volume>120</volume>
<page-range>215-41</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Bennett]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Tensfeldt]]></surname>
<given-names><![CDATA[T. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Al-Laham]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Shirley]]></surname>
<given-names><![CDATA[W. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mantzaris]]></surname>
<given-names><![CDATA[J. A]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1988</year>
<volume>89</volume>
<page-range>2193-218</page-range></nlm-citation>
</ref>
<ref id="B19">
<label>19.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Al-Laham]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1991</year>
<volume>94</volume>
<page-range>6081-90</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[McLean]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Chandler]]></surname>
<given-names><![CDATA[G. S.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1980</year>
<volume>72</volume>
<page-range>5639-48</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Krishnan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Binkley]]></surname>
<given-names><![CDATA[J. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Seeger]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Pople]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1980</year>
<volume>72</volume>
<page-range>650-4</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Tomasi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Mennucci]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Cances]]></surname>
<given-names><![CDATA[E. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Phys.]]></source>
<year>1997</year>
<volume>106</volume>
<page-range>5151</page-range></nlm-citation>
</ref>
<ref id="B23">
<label>23.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Geerlings]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Chattaraj]]></surname>
<given-names><![CDATA[P.K.]]></given-names>
</name>
<name>
<surname><![CDATA[De Proft]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Gázquez]]></surname>
<given-names><![CDATA[J.L.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ch.]]></surname>
<given-names><![CDATA[Morell]]></given-names>
</name>
<name>
<surname><![CDATA[Toro-Labbé]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Vela]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ayers]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Theor. Chem. Acc.]]></source>
<year>2020</year>
<volume>139</volume>
<page-range>5-18</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Geerlings]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[De Proft]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Langenaeke]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Rev.]]></source>
<year>2003</year>
<volume>103</volume>
<page-range>1793-874</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chermette]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Comput. Chem.]]></source>
<year>1999</year>
<volume>20</volume>
<page-range>129-54</page-range></nlm-citation>
</ref>
<ref id="B26">
<label>26.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[SB.]]></given-names>
</name>
</person-group>
<source><![CDATA[Acta Phys. Chem. Sin.]]></source>
<year>2009</year>
<volume>25</volume>
<page-range>590-600</page-range></nlm-citation>
</ref>
<ref id="B27">
<label>27.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Ch.]]></surname>
<given-names><![CDATA[Rong]]></given-names>
</name>
<name>
<surname><![CDATA[Chattaraj]]></surname>
<given-names><![CDATA[P.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[SB.]]></given-names>
</name>
</person-group>
<source><![CDATA[Theor. Chem. Acc.]]></source>
<year>2019</year>
<volume>138</volume>
<page-range>124</page-range></nlm-citation>
</ref>
<ref id="B28">
<label>28.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gázquez]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cedillo]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Vela]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. A.]]></source>
<year>2007</year>
<volume>111</volume>
<page-range>1966-70</page-range></nlm-citation>
</ref>
<ref id="B29">
<label>29.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gázquez]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mex. Chem. Soc.]]></source>
<year>2008</year>
<volume>52</volume>
</nlm-citation>
</ref>
<ref id="B30">
<label>30.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Rodríguez-Gironés]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Barbosa]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Costas]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Phys. Chem. A.]]></source>
<year>2008</year>
<volume>112</volume>
<page-range>9037-42</page-range></nlm-citation>
</ref>
<ref id="B31">
<label>31.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez]]></surname>
<given-names><![CDATA[A. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Chem. B.]]></source>
<year>2009</year>
<volume>113</volume>
<page-range>4915-21</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cerón-Carrasco]]></surname>
<given-names><![CDATA[J. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Bastida]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Requena]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Zuñiga]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Miguel]]></surname>
<given-names><![CDATA[B. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Phys. Chem. B.]]></source>
<year>2010</year>
<volume>114</volume>
<page-range>4366-72</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Alfaro]]></surname>
<given-names><![CDATA[R. A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Gómez-Sandoval]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Mammino]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mol. Model.]]></source>
<year>2014</year>
<volume>20</volume>
<page-range>2337</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[García-Hernández]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Garza]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Mex. Chem. Soc.]]></source>
<year>2017</year>
<volume>61</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>222-8</page-range></nlm-citation>
</ref>
<ref id="B35">
<label>35.</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Semeniuk]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Kalinowska-Tluscik]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[itek]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Oleksyn]]></surname>
<given-names><![CDATA[B. J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Crystallogr]]></source>
<year>2008</year>
<volume>38</volume>
<page-range>333-8</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
