Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/2662
Title: | Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations | Authors: | Sureshkumar B. Mary Y. Resmi K. Panicker C. Armaković, Stevan Armaković, Stevan Van Alsenoy C. Narayana B. Suma S. |
Issue Date: | 15-Mar-2018 | Journal: | Journal of Molecular Structure | Abstract: | © 2017 Elsevier B.V. Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug. | URI: | https://open.uns.ac.rs/handle/123456789/2662 | ISSN: | 222860 | DOI: | 10.1016/j.molstruc.2017.11.120 |
Appears in Collections: | PMF Publikacije/Publications |
Show full item record
SCOPUSTM
Citations
43
checked on May 3, 2024
Page view(s)
2
Last Week
1
1
Last month
0
0
checked on May 10, 2024
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.