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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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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.2529378", 
  "title": "COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL", 
  "issued": {
    "date-parts": [
      [
        2018, 
        12, 
        31
      ]
    ]
  }, 
  "abstract": "<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>", 
  "author": [
    {
      "family": "KALOO, Masood Ayoub"
    }, 
    {
      "family": "BHAT, Bilal A"
    }, 
    {
      "family": "MAJID, Sheikh Abdul"
    }, 
    {
      "family": "GANI, Murtaza"
    }
  ], 
  "type": "article-journal", 
  "id": "2529378"
}
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