<?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>S1870-249X2017000400309</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Irfan]]></surname>
<given-names><![CDATA[Ahmad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mahmood]]></surname>
<given-names><![CDATA[Asif]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,King Khalid University Faculty of Science Department of Chemistry]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Saudi Arabia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,King Khalid University Research Center for Advanced Materials Science ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Saudi Arabia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,University of Sargodha Department of Chemistry ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Pakistan</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2017</year>
</pub-date>
<volume>61</volume>
<numero>4</numero>
<fpage>309</fpage>
<lpage>316</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2017000400309&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2017000400309&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2017000400309&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: In this study, effort is done to design a series of narrow-band-gap small molecule acceptors for organic solar cells. We have predicated the electronic and optical properties using theoretical methods. Results show that the orbital spatial distribution, HOMO/LUMO energy levels, band gap and optical properties can be systematically changedby modification of terminal acceptor units and conjugated system. Most of the acceptors show low energy gaps reveal thermodynamical more stability. Conjugated system help to tune the electronic properties and decrease the band gap of small molecules. Finally, we have identified potential terminal acceptor groups for proficient organic solar cell materials.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: En este estudio, se hace un esfuerzo para diseñar una serie de aceptadores de molécula pequeña de banda estrecha para celdas solares orgánicas. Hemos predicado las propiedades electrónicas y ópticas usando métodos teóricos. Los resultados muestran que la distribución espacial de los orbitales, los niveles de energía HOMO / LUMO, la brecha de banda prohibida, y las propiedades ópticas pueden modificarse sistemáticamente mediante la modificación de las unidades aceptadoras terminales y el sistema conjugado. La mayoría de los aceptadores muestran brechas de banda prohibida de baja energía que revela una mayor estabilidad termodinámica. El sistema conjugado ayuda a ajustar las propiedades electrónicas y disminuir la brecha de la banda prohibida de las moléculas pequeñas. Finalmente, hemos identificado grupos terminales potenciales de aceptadores para materiales óptimos para aplicación en celdas solares orgánicas.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Small molecule acceptors]]></kwd>
<kwd lng="en"><![CDATA[low band gap]]></kwd>
<kwd lng="en"><![CDATA[organic solar cell]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[Aceptadores de molécula pequeña]]></kwd>
<kwd lng="es"><![CDATA[brecha de banda prohibida pequeña]]></kwd>
<kwd lng="es"><![CDATA[celda solar orgánica]]></kwd>
<kwd lng="es"><![CDATA[TFD]]></kwd>
</kwd-group>
</article-meta>
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