<?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>S1870-249X2018000300125</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v62i3.551</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based &#945;-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ashraf Janjua]]></surname>
<given-names><![CDATA[Muhammad Ramzan Saeed]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,King Fahd University of Petroleum &amp; Minerals Department of Chemistry ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Kingdom of Saudi Arabia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2018</year>
</pub-date>
<volume>62</volume>
<numero>3</numero>
<fpage>125</fpage>
<lpage>134</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2018000300125&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2018000300125&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2018000300125&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In this study, the energy gaps, second-order nonlinear optical (NLO) properties and dipole polarizabilities of triphenylamine based &#945;-cyanocinnamic acid acetylene derivatives have been investigated by employing time-dependent density functional theory (TD-DFT). These compounds were designed theoretically by substitution of fluorine (F) atom at different positions of phenyl ring of the &#945;-cyanocinnamic acid segment. The results have indicated that the systems substituted by fluorine show remarkable NLO response, especially D4 system with static second-order polarizability (&#946; tot) computed to be 70537.95 (a.u). Hence, these compounds have the likelihood to be an excellent second-order nonlinear optical compounds. The &#946; tot value suggests that along the x-axis the charge transfer (CT) from triphenylamine to &#945;-cyanocinnamic acid (D-A) plays a key role in NLO response; whereas &#945;-cyanocinnamic acid acts as an acceptor (A) and triphenylamine acts as a donor (D) in all the studied compounds (D0-D4). Incorporation of an electron acceptor (F) at the end phenyl ring of the &#945;-cyanocinnamic acid segment increases the &#946; value. The LUMO-HOMO energy gaps of all dyes have been found smaller which results in large NLO response. The present investigation therefore provides an important insight into the remarkably greater NLO properties of &#945;-cyanocinnamic acid and triphenylamine attached via acetylene.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen En este estudio, las brechas de energía, las propiedades ópticas no lineales de segundo orden (NLO) y las polarizabilidades dipolares de los derivados de acetileno del ácido &#945;-cianocinámico a base de trifenilamina se han investigado empleando la teoría funcional de la densidad dependiente del tiempo (TD-DFT). Estos compuestos se diseñaron teóricamente mediante la sustitución del átomo de flúor (F) en diferentes posiciones del anillo fenilo del segmento del ácido &#945;-cianocinámico. Los resultados han indicado que los sistemas sustituidos por flúor muestran una notable respuesta NLO, especialmente el sistema D4 con una polarizabilidad estática de segundo orden (&#946; tot) calculada para que sea 70537.95 (a.u). Por lo tanto, estos compuestos tienen la probabilidad de ser un excelente compuesto óptico no lineal de segundo orden. El valor de &#946; tot sugiere que a lo largo del eje x la transferencia de carga (CT) de la trifenilamina al ácido &#945;-cianocinámico (D-A) desempeña un papel clave en la respuesta NLO; mientras que el ácido &#945;-cianocinámico actúa como un aceptor (A) y la trifenilamina actúa como un donante (D) en todos los compuestos estudiados (D0-D4). La incorporación de un aceptor de electrones (F) en el extremo del anillo fenilo del segmento de ácido &#945;-cianocinámico aumenta el valor &#946;. Los huecos de energía LUMO-HOMO de todos los tintes se han encontrado más pequeños, lo que resulta en una gran respuesta NLO. Por lo tanto, la presente investigación proporciona una visión importante de las propiedades NLO notablemente mayores del ácido &#945;-cianocinámico y la trifenilamina unidas a través del acetileno.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[Nonlinear Optics]]></kwd>
<kwd lng="en"><![CDATA[Molecular modeling]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[No-lineal]]></kwd>
<kwd lng="es"><![CDATA[Modelado Molecular]]></kwd>
</kwd-group>
</article-meta>
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