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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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  <identifier identifierType="DOI">10.5281/zenodo.2529378</identifier>
  <creators>
    <creator>
      <creatorName>KALOO, Masood Ayoub</creatorName>
      <givenName>Masood Ayoub</givenName>
      <familyName>KALOO</familyName>
    </creator>
    <creator>
      <creatorName>BHAT, Bilal A</creatorName>
      <givenName>Bilal A</givenName>
      <familyName>BHAT</familyName>
    </creator>
    <creator>
      <creatorName>MAJID, Sheikh Abdul</creatorName>
      <givenName>Sheikh Abdul</givenName>
      <familyName>MAJID</familyName>
    </creator>
    <creator>
      <creatorName>GANI, Murtaza</creatorName>
      <givenName>Murtaza</givenName>
      <familyName>GANI</familyName>
    </creator>
  </creators>
  <titles>
    <title>COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>Receptor, Fluoride, DFT, TD-DFT ICT, PET</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-12-31</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/2529378</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.2529377</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/0622</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&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;</description>
  </descriptions>
</resource>
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