Publication
Title
Spectroscopic characterization of 8-hydroxy-5-nitroquinoline and 5-chloro-8-hydroxy quinoline and investigation of its reactive properties by DFT calculations and molecular dynamics simulations
Author
Abstract
Combined spectroscopic and computational study of two 8-hydroxyquinoline derivatives, 8-hydroxy-5-nitroquinoline (8H5NQ) and 5-chloro-8-hydroxyquinoline (5CL8HQ) has been performed in order to perform detailed characterization and evaluation of their reactive properties. Spectroscopic characterization of 8-hydroxyquinoline derivatives has been performed by means of IR and FT-Raman techniques, while computational study has been performed by set of DFT calculations and MD simulations in order to address global and local reactive properties. Spectroscopic properties have also been obtained with DFT calculations as well, and the obtained results have been mutually compared. The calculated values of dipole moment, polarizability, first and second order hyperpolarizability values indicate that the title compounds exhibit NLO behaviour and hence may be considered for further development of NLO materials. NBO analysis is made to study the stability of the molecular systems arising from hyper conjugative interactions and charge delocalization. The docked ligands form stable complexes with dehydrogenase inhibitor which gives binding affinity value of -6.2 kcal/mol for 5CL8HQ and -5.8 kcal/mol for 8H5NQ and the docking results suggest that the compounds might exhibit inhibitory activity against ACP reductase. (C) 2018 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2018
ISSN
0022-2860
Volume/pages
1164(2018), p. 525-538
ISI
000431470400060
Full text (Publisher's DOI)
Full text (open access)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 12.06.2018
Last edited 14.09.2021
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