<?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>2222-145X</journal-id>
<journal-title><![CDATA[Reportes científicos de la FACEN]]></journal-title>
<abbrev-journal-title><![CDATA[Rep. cient. FACEN]]></abbrev-journal-title>
<issn>2222-145X</issn>
<publisher>
<publisher-name><![CDATA[Facultad de Ciencias Exactas y Naturales]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2222-145X2020000100019</article-id>
<article-id pub-id-type="doi">10.18004/rcfacen.2020.11.1.19</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Estudio preliminar del 1-penten-3-ol al nivel DFT/B3LYP/aug-cc-pVXZ]]></article-title>
<article-title xml:lang="en"><![CDATA[A DFT/B3LYP/aug-cc-pVXZ preliminary study of 1-penten-3-ol]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González]]></surname>
<given-names><![CDATA[Carlos Daniel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Garrido Arrate]]></surname>
<given-names><![CDATA[Juan de Dios]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional de Asunción Facultad de Ciencias Exactas y Naturales. ]]></institution>
<addr-line><![CDATA[San Lorenzo ]]></addr-line>
<country>Paraguay</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Federal de Integración Latinoamericana  ]]></institution>
<addr-line><![CDATA[Foz do Iguaçu ]]></addr-line>
<country>Brasil</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Nacional de Asunción Facultad Politécnica ]]></institution>
<addr-line><![CDATA[San Lorenzo ]]></addr-line>
<country>Paraguay</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2020</year>
</pub-date>
<volume>11</volume>
<numero>1</numero>
<fpage>19</fpage>
<lpage>31</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.iics.una.py/scielo.php?script=sci_arttext&amp;pid=S2222-145X2020000100019&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.iics.una.py/scielo.php?script=sci_abstract&amp;pid=S2222-145X2020000100019&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.iics.una.py/scielo.php?script=sci_pdf&amp;pid=S2222-145X2020000100019&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: En el presente trabajo se utilizó el método de cálculo de la Teoría Del Funcional De La Densidad (DFT - Density Functional Theory) para el estudio del estado electrónico básico del 1-penten-3-ol y de sus rotámeros, así como del estado electrónico básico de los radicales formados por la abstracción de un hidrógeno del COV y por la adición de un átomo de cloro al doble enlace del carbono del 1-penten-3-ol. El estudio se ha realizado utilizando el funcional B3LYP y las bases de Dunning aug-cc-pVXZ con X = 2, 3 y 4. Se han determinado 6 rotámeros del 1-penten-3-ol, cuatro más de lo reportado en la literatura, determinado caminos de reacción y construido perfiles energéticos de las reacciones estudiadas. Los resultados obtenidos concuerdan razonablemente bien con datos experimentales hallados y con cálculos teóricos reportados.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: In this work we used the Density Functional Theory (DFT) method to perform computational quantum calculations aimed at studying the ground electronic state of the 1-penten-3-ol and its conformers, as well as the ground electronic state of the radicals formed by the abstraction of a hydrogen from the VOC and by the addition of a chlorine atom to the carbon double bond of 1-penten-3-ol. The study was carried out using the functional B3LYP and dunning basis aug-cc-pVXZ with X = 2, 3 and 4. Six conformers of 1-penten-3-ol have been determined, four more than reported in the literature and also was determined the reaction paths and energetic profiles of the studied reactions. The results reporte in the present work agree reasonably well with experimental data and theoretical calculations reported previously.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[compuestos orgánicos volátiles]]></kwd>
<kwd lng="es"><![CDATA[físicoquímica]]></kwd>
<kwd lng="es"><![CDATA[modelación mecáno-cuántica]]></kwd>
<kwd lng="es"><![CDATA[1-penten-3-ol]]></kwd>
<kwd lng="es"><![CDATA[cloro]]></kwd>
<kwd lng="en"><![CDATA[volatile organic compounds]]></kwd>
<kwd lng="en"><![CDATA[physical chemistry]]></kwd>
<kwd lng="en"><![CDATA[quantum-mechanical modeling]]></kwd>
<kwd lng="en"><![CDATA[1-penten-3-ol]]></kwd>
<kwd lng="en"><![CDATA[chlorine]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Aazaad]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Lakshmipathi]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Reaction of NO3 radical with benzyl alcohol - A DFT study.]]></article-title>
<source><![CDATA[Computational and Theoretical Chemistry]]></source>
<year>2017</year>
<volume>1102</volume>
<page-range>51-9</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Atkinson]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Arey]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gas-phase tropospheric chemistry of biogenic volatile organic compounds: A review.]]></article-title>
<source><![CDATA[Atmospheric Environment]]></source>
<year>2003</year>
<volume>37</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>197-219</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Becke]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Density-functional thermo- chemistry. III. The role of exact exchange.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1993</year>
<volume>98</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>5648-5652.</page-range></nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bernard]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Dae&#776;]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mellouki]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Sidebottom]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Studies of the Gas Phase Reactions of Linalool, 6-Methyl- 5-hepten-2-ol and 3-Methyl-1-penten-3-ol with O 3 and OH Radicals.]]></article-title>
<source><![CDATA[Journal of Physical Chemistry]]></source>
<year>2012</year>
<volume>116</volume>
<page-range>6113-6126.</page-range></nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Davis]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Burkholder]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Rate coefficients for the gas-phase reaction of OH with (Z)-3- hexen-1-ol, 1-penten-3-ol, (E)-2-penten-1- ol, and (E)-2-hexen-1-ol between 243 and 404 K.]]></article-title>
<source><![CDATA[Atmospheric Chemistry and Physics]]></source>
<year>2011</year>
<volume>11</volume>
<page-range>3347-58</page-range></nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Davis]]></surname>
<given-names><![CDATA[M.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Burkholder]]></surname>
<given-names><![CDATA[J.B.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Rate coefficients for the gas-phase reaction of OH with (Z)-3-hexen-1-ol, 1-penten-3-ol, (E)-2- penten-1-ol, and (E)-2-hexen-1-ol between 243 and 404 K.]]></article-title>
<source><![CDATA[Atmospheric Chemistry and Physics]]></source>
<year>2011</year>
<volume>11</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>3347-3358.</page-range></nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dunning]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1989</year>
<volume>90</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>1007-1023.</page-range></nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Feller]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1993</year>
<volume>98</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>7059-71</page-range></nlm-citation>
</ref>
<ref id="B9">
<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[Jr. 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[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[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.]]></given-names>
</name>
<name>
<surname><![CDATA[Pople]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Gaussian 03.]]></source>
<year>2004</year>
<publisher-name><![CDATA[Revision D.01.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Halkier]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Helgaker]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Jørgensen]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Klopper]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Olsen]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Basis-set convergence of the energy in molecular Hartree-Fock calculations.]]></article-title>
<source><![CDATA[Chemical Physics Letters]]></source>
<year>1999</year>
<volume>302</volume>
<page-range>437-446.</page-range></nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jiang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Ab initio investigation of O3 addition to double bonds of limonene.]]></article-title>
<source><![CDATA[Chemical Physics]]></source>
<year>2010</year>
<volume>368</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>108-112.</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jiang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[Y.S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Theoretical investigation of the NO3 radical addition to double bonds of limonene.]]></article-title>
<source><![CDATA[International Journal of Molecular Sciences]]></source>
<year>2009</year>
<volume>10</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>3743-54</page-range></nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jiménez]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Lanza]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Antiñolo]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Albaladejo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Photooxidation of leaf-wound oxygenated compounds, 1-penten-3-ol, (z)- 3-hexen-1-ol, and 1-penten-3-one, initiated by OH radicals and sunlight.]]></article-title>
<source><![CDATA[Environmental Science and Technology]]></source>
<year>2009</year>
<volume>43</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1831-7</page-range></nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kendall]]></surname>
<given-names><![CDATA[R.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Dunning]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
<name>
<surname><![CDATA[Harrison]]></surname>
<given-names><![CDATA[R.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electron affinities of the firstrow atoms revisited. Systematic basis sets and wave functions.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1992</year>
<volume>96</volume>
<page-range>6796-6806.</page-range></nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kunaseth]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Poldorn]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Junkeaw]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Meeprasert]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Rungnim]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Namuangruk]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kungwuan]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Inntam]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Jungsuttiwong]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A DFT study of volatile organic compounds adsorption on transition metal de- posited graphene.]]></article-title>
<source><![CDATA[Applied Surface Science]]></source>
<year>2017</year>
<volume>396</volume>
<page-range>1712-1718.</page-range></nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lide]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Handbook of chemistry and physics (84th ed.).]]></source>
<year>2004</year>
<page-range>2616</page-range><publisher-loc><![CDATA[Boca Raton, USA ]]></publisher-loc>
<publisher-name><![CDATA[CRC Press.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martin]]></surname>
<given-names><![CDATA[J.M.L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Ab initio total atomization energies of small molecules-towards the basis set limit.]]></article-title>
<source><![CDATA[Chemical Physics Letters]]></source>
<year>1996</year>
<volume>259</volume>
<numero>5-6</numero>
<issue>5-6</issue>
<page-range>669-678.</page-range></nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[McMurry]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Química Orgámica (Séptima Ed).]]></source>
<year>2008</year>
<publisher-loc><![CDATA[México ]]></publisher-loc>
<publisher-name><![CDATA[Cenange Learning Editores.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B19">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Nyden]]></surname>
<given-names><![CDATA[M.R.]]></given-names>
</name>
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1981</year>
<volume>75</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>1843-1862.</page-range></nlm-citation>
</ref>
<ref id="B20">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[O&#8217;Dwyer]]></surname>
<given-names><![CDATA[M.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Carey]]></surname>
<given-names><![CDATA[T.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Healy]]></surname>
<given-names><![CDATA[R.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Wenger]]></surname>
<given-names><![CDATA[J.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Picquet-Varrault]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Doussin]]></surname>
<given-names><![CDATA[J.F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The gas-phase ozonolysis of 1-pen- ten-3-ol, (Z)-2-penten-1-ol and 1-penten- 3-one: Kinetics, products and secondary organic aerosol Formation.]]></article-title>
<source><![CDATA[Zeitschrift Fur Physikalische Chemie]]></source>
<year>2010</year>
<volume>224</volume>
<numero>7-8</numero>
<issue>7-8</issue>
<page-range>1059-1080.</page-range></nlm-citation>
</ref>
<ref id="B21">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Orlando]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Tyndall]]></surname>
<given-names><![CDATA[G.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ceazan]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Rate Coefficients and Product Yields fromReaction of OH with 1-Penten-3-ol, (Z)-2- Penten-1-ol, and Allyl Alcohol (2-Propen- 1-ol).]]></article-title>
<source><![CDATA[Journal of Physical Chemistry A]]></source>
<year>2001</year>
<volume>105</volume>
<page-range>3564-3569.</page-range></nlm-citation>
</ref>
<ref id="B22">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Papagni]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Arey]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Atkinson]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Rate constants for the gas-phase reactions of OH radicals with a series of unsaturated alcohols.]]></article-title>
<source><![CDATA[International Journal of Chemical Kinetics]]></source>
<year>2001</year>
<volume>33</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>142-147.</page-range></nlm-citation>
</ref>
<ref id="B23">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peterson]]></surname>
<given-names><![CDATA[K.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Kendall]]></surname>
<given-names><![CDATA[R.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Dunning -Jr.]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1993</year>
<volume>99</volume>
<page-range>1930</page-range></nlm-citation>
</ref>
<ref id="B24">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Petersson]]></surname>
<given-names><![CDATA[G.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Yee]]></surname>
<given-names><![CDATA[A.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Bennett]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Complete basis set correlation energies. III. The total correlation energy of the neon atom.]]></article-title>
<source><![CDATA[Journal of Chemical Physics]]></source>
<year>1985</year>
<volume>83</volume>
<numero>10</numero>
<issue>10</issue>
<page-range>5105-28</page-range></nlm-citation>
</ref>
<ref id="B25">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pietro]]></surname>
<given-names><![CDATA[W.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Francl]]></surname>
<given-names><![CDATA[M.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hehre]]></surname>
<given-names><![CDATA[W.J.]]></given-names>
</name>
<name>
<surname><![CDATA[De-Frees]]></surname>
<given-names><![CDATA[D.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pople]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Binkley]]></surname>
<given-names><![CDATA[J.S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Self-Consistent Molecular-Orbital Methods.24. Supplemented Small Split- Valence Basis-Sets for 2nd-Row Elements.]]></article-title>
<source><![CDATA[Journal of the American Chemical Society]]></source>
<year>1982</year>
<volume>104</volume>
<page-range>5039-48</page-range></nlm-citation>
</ref>
<ref id="B26">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rodríguez]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Rodríguez]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Garzón]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Soto]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Aranda]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Notario]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Kinetics and mechanism of the atmospheric reactions of atomic chlorine with 1-penten-3-ol and (Z)-2-penten-1-ol: an experimental and theoretical study.]]></article-title>
<source><![CDATA[Physical Chemistry Chemical Physics]]></source>
<year>2010</year>
<volume>12</volume>
<page-range>12245-12258.</page-range></nlm-citation>
</ref>
<ref id="B27">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sandhiya]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Kolandaivel]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Senthilkumar]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical.]]></article-title>
<source><![CDATA[Structural Chemistry]]></source>
<year>2012</year>
<volume>23</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>1475-1488.</page-range></nlm-citation>
</ref>
<ref id="B28">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Shaw]]></surname>
<given-names><![CDATA[J.T.]]></given-names>
</name>
<name>
<surname><![CDATA[Lidster]]></surname>
<given-names><![CDATA[R.T.]]></given-names>
</name>
<name>
<surname><![CDATA[Cryer]]></surname>
<given-names><![CDATA[D.R.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramirez]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Whiting]]></surname>
<given-names><![CDATA[F.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Boustead]]></surname>
<given-names><![CDATA[G.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Whalley]]></surname>
<given-names><![CDATA[L.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Ingham]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Rickard]]></surname>
<given-names><![CDATA[A.R.]]></given-names>
</name>
<name>
<surname><![CDATA[Dunmore]]></surname>
<given-names><![CDATA[R.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Heard]]></surname>
<given-names><![CDATA[D.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Lewis]]></surname>
<given-names><![CDATA[A.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Carpenter]]></surname>
<given-names><![CDATA[L.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Hamilton]]></surname>
<given-names><![CDATA[J.F.]]></given-names>
</name>
<name>
<surname><![CDATA[Dillon]]></surname>
<given-names><![CDATA[T.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A self-consistent, multivariate method for the determination of gas-phase rate coefficients, applied to reactions of atmospheric VOCs and the hydroxyl radical.]]></article-title>
<source><![CDATA[Atmospheric Chemistry &amp; Physics]]></source>
<year>2018</year>
<volume>18</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>4039-54</page-range></nlm-citation>
</ref>
<ref id="B29">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Stuart]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[Infrared spesctroscopy: fundamentals and applications.]]></source>
<year>2004</year>
<page-range>224</page-range><publisher-loc><![CDATA[West Sussex, UK ]]></publisher-loc>
<publisher-name><![CDATA[John Wiley &amp; Sons.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B30">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ventura]]></surname>
<given-names><![CDATA[O.N.]]></given-names>
</name>
<name>
<surname><![CDATA[Irving]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Kieninger]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Correa]]></surname>
<given-names><![CDATA[N.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Otero]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Effect of method and basis set in the description of the Cl-O bond in chlorine oxides.]]></source>
<year>2017</year>
<page-range>27</page-range><publisher-loc><![CDATA[Río Cuarto, Argentina ]]></publisher-loc>
<publisher-name><![CDATA[Unieditora]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B31">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wade]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Química Orgánica (Séptima Ed).]]></source>
<year>2011</year>
<page-range>664</page-range><publisher-loc><![CDATA[México DF, México ]]></publisher-loc>
<publisher-name><![CDATA[Pearson Educación.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B32">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Woon]]></surname>
<given-names><![CDATA[D.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Dunning]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon.]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1993</year>
<volume>98</volume>
<page-range>1358-1371.</page-range></nlm-citation>
</ref>
<ref id="B33">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Parr]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density]]></article-title>
<source><![CDATA[Physical Review B]]></source>
<year>1988</year>
<volume>37</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>785-789.</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
