December 31, 2018 Journal article Open Access

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

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{
  "description": "<p>In this work, molecular receptor <strong>(R</strong>) which is a Schiff base of naphthalene moiety tethered with diaminomalenonitrile (DAMN), reported by Sankar et al. (<em>New J. Chem. 2014, <strong>38</strong>, 923-926</em>) was studied through density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Absorption spectra of neutral receptor (<strong>R</strong>) as well as its deprotonated form (<strong>R<sup>&minus;</sup></strong>) were calculated using 6-311++G (<em>d, p</em>) 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.<strong> </strong>The calculated results were further compared with the experimental data.</p>", 
  "license": "http://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "@type": "Person", 
      "name": "KALOO, Masood Ayoub"
    }, 
    {
      "@type": "Person", 
      "name": "BHAT, Bilal A"
    }, 
    {
      "@type": "Person", 
      "name": "MAJID, Sheikh Abdul"
    }, 
    {
      "@type": "Person", 
      "name": "GANI, Murtaza"
    }
  ], 
  "headline": "COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL", 
  "image": "https://zenodo.org/static/img/logos/zenodo-gradient-round.svg", 
  "datePublished": "2018-12-31", 
  "url": "https://zenodo.org/record/2529378", 
  "keywords": [
    "Receptor, Fluoride, DFT, TD-DFT ICT, PET"
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.2529378", 
  "@id": "https://doi.org/10.5281/zenodo.2529378", 
  "@type": "ScholarlyArticle", 
  "name": "COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL"
}