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


Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>KALOO, Masood Ayoub</dc:creator>
  <dc:creator>BHAT, Bilal A</dc:creator>
  <dc:creator>MAJID, Sheikh Abdul</dc:creator>
  <dc:creator>GANI, Murtaza</dc:creator>
  <dc:date>2018-12-31</dc:date>
  <dc:description>In this work, molecular receptor (R) which is a Schiff base of naphthalene moiety tethered with diaminomalenonitrile (DAMN), reported by Sankar et al. (New J. Chem. 2014, 38, 923-926) was studied through density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Absorption spectra of neutral receptor (R) as well as its deprotonated form (R−) were calculated using 6-311++G (d, p) 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. The calculated results were further compared with the experimental data.</dc:description>
  <dc:identifier>https://zenodo.org/record/2529378</dc:identifier>
  <dc:identifier>10.5281/zenodo.2529378</dc:identifier>
  <dc:identifier>oai:zenodo.org:2529378</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.2529377</dc:relation>
  <dc:relation>url:https://zenodo.org/communities/0622</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Receptor, Fluoride, DFT, TD-DFT ICT, PET</dc:subject>
  <dc:title>COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>
29
18
views
downloads
All versions This version
Views 2929
Downloads 1818
Data volume 24.8 MB24.8 MB
Unique views 2727
Unique downloads 1414

Share

Cite as