<?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>S1870-249X2017000300260</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Non-linear Optical Response of Phenoxazine-based Dyes: Molecular Engineering of Thiadiazole Derivatives as &#960;-spacers]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Janjua]]></surname>
<given-names><![CDATA[Muhammad Ramzan Saeed Ashraf]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,King Fahd University of Petroleum & 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>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2017</year>
</pub-date>
<volume>61</volume>
<numero>3</numero>
<fpage>260</fpage>
<lpage>265</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2017000300260&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2017000300260&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2017000300260&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In this article, various dyes have been quantum chemically designed which are based on A-&#960;-D-&#960;-A structural configuration. The main objective of this work is to study the effect of electron deficient thiadiazole derivatives as the &#960;-spacers. The role of these &#960;-spacers in phenoxazine-based dyes have been studied through electronic, non-linear optical (NLO) and absorption properties. The electronic structures, absorption spectra and NLO response were calculated by employing quantum chemical methods. The results reveal that the polarizability (&#945;) and hyperpolarizability (&#946;) remarkably increase from dye 1 to dye 5. As compared to model of dye 1, dyes 2-5 have shown red-shifted absorption spectra and low band gaps.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen En este trabajo se utilizó la química cuántica para el diseño de varios pigmentos basados en configuraciones estructurales A-&#960;-D-&#960;-A. El objetivo fundamental del trabajo fue estudiar el efecto de derivados tiadiazol deficientes de electrones como espaciadores &#960;. El papel de estos espaciadores &#960; en pigmentos basados en fenoxazin fue estudiado mediante óptica no linear (ONL) electrónica y propiedades de absorción. Las estructuras electrónicas, los espectros de absorción y la respuesta ONL se calcularon empleando métodos de la química cuántica. Los resultados revelan que la polarizabilidad (&#945;) y la hiperpolarizabilidad (&#946;) se incrementan marcadamente del pigmento 1 al 5. Comparados con el pigmento 1, los pigmentos del 2 al 5 mostraron espectros de absorción con desplazamiento al rojo y pequeños anchos de banda.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Organic dyes]]></kwd>
<kwd lng="en"><![CDATA[Polarizability]]></kwd>
<kwd lng="en"><![CDATA[Hyperpolarizability]]></kwd>
<kwd lng="en"><![CDATA[Phenoxazine]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[pigmentos orgánicos]]></kwd>
<kwd lng="es"><![CDATA[polarizabilidad]]></kwd>
<kwd lng="es"><![CDATA[hiperpolarizabilidad]]></kwd>
<kwd lng="es"><![CDATA[fenoxazin, TFD]]></kwd>
</kwd-group>
</article-meta>
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