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Synthesis, Computational, FT- IR, NMR and UV-Vis Spectral Studies of Bioactive 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H-1,2, 4-triazol-3-yl)quinoline

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Title Synthesis, Computational, FT- IR, NMR and UV-Vis Spectral Studies of Bioactive 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H-1,2, 4-triazol-3-yl)quinoline
 
Creator Shukla, Shraddha
Verma, Anil Kumar
Bishnoi, Abha
Devi, Poornima
Rai, Sonam
 
Subject Spectroscopic
Hyperpolarizability
Electrophilicity
Electrostatic
Thermodynamics
 
Description 922-932
The work describes synthesis of a bioactive molecule 2-(4-fluorophenyl)-4-(4-(4-methoxyphenyl)-5-(3-nitrophenyl)-4H-
1, 2, 4-triazol-3-yl)quinoline. The characterization has been done with the help of various spectroscopic techniques followed
by in-silico studies including various structural parameters viz. electrostatic potential, electrophilicity (ω), chemical potential
(μ), chemical hardness (η), thermodynamic properties at various temperatures, Natural bond orbital (NBO), Non-linear
optical (NLO), electric dipole moment, polarizability and first static hyperpolarizability. Reactivity descriptors were also
investigated to find out the sites liable for electrophilic and nucleophilic attack. The compound was also bio-evaluated for its
antimicrobial and antioxidant activity. It showed significant activity against S. typhi and a positive antioxidant activity
shown by reduction in color with percentage inhibition of 89%.
 
Date 2022-11-09T06:10:29Z
2022-11-09T06:10:29Z
2022-11
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/60815
https://doi.org/10.56042/ijpap.v60i11.63930
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.60(11) [Nov 2022]