KALOO, Masood Ayoub
BHAT, Bilal A
MAJID, Sheikh Abdul
GANI, Murtaza
2018-12-31
<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>−</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>
https://doi.org/10.5281/zenodo.2529378
oai:zenodo.org:2529378
Zenodo
https://zenodo.org/communities/0622
https://doi.org/10.5281/zenodo.2529377
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Receptor, Fluoride, DFT, TD-DFT ICT, PET
COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL
info:eu-repo/semantics/article