publication . Other literature type . Article . 2018

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;
Open Access
  • Published: 31 Dec 2018
  • Publisher: Zenodo
Abstract
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...
Subjects
free text keywords: Receptor, Fluoride, DFT, TD-DFT ICT, PET
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Other literature type . 2018
Provider: Datacite
ZENODO
Article . 2018
Provider: ZENODO
Zenodo
Other literature type . 2018
Provider: Datacite
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publication . Other literature type . Article . 2018

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;