Journal article Open Access

COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL

KALOO, Masood Ayoub; BHAT, Bilal A; MAJID, Sheikh Abdul; GANI, Murtaza


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        <foaf:name>KALOO, Masood Ayoub</foaf:name>
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        <foaf:name>BHAT, Bilal A</foaf:name>
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        <foaf:name>MAJID, Sheikh Abdul</foaf:name>
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        <foaf:name>GANI, Murtaza</foaf:name>
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    <dct:title>COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL</dct:title>
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    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2018</dct:issued>
    <dcat:keyword>Receptor, Fluoride, DFT, TD-DFT ICT, PET</dcat:keyword>
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    <dct:description>&lt;p&gt;In this work, molecular receptor &lt;strong&gt;(R&lt;/strong&gt;) which is a Schiff base of naphthalene moiety tethered with diaminomalenonitrile (DAMN), reported by Sankar et al. (&lt;em&gt;New J. Chem. 2014, &lt;strong&gt;38&lt;/strong&gt;, 923-926&lt;/em&gt;) was studied through density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Absorption spectra of neutral receptor (&lt;strong&gt;R&lt;/strong&gt;) as well as its deprotonated form (&lt;strong&gt;R&lt;sup&gt;&amp;minus;&lt;/sup&gt;&lt;/strong&gt;) were calculated using 6-311++G (&lt;em&gt;d, p&lt;/em&gt;) basis set in DFT/TD-DFT calculations. Mullikan charge distribution analysis was carried out in order to understand the polarized nature of N-H bonds, and to locate the chemically significant regions on the molecule. Spectral modulations during anion recognition were attributed to the intramolecular charge transfer (ICT) enhancement and photoinduced electron transfer (PET) process.&lt;strong&gt; &lt;/strong&gt;The calculated results were further compared with the experimental data.&lt;/p&gt;</dct:description>
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