Indian Journal of Pure and Applied Physics

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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


Affiliations
1 Department of Chemistry, Lucknow University, Lucknow 226 007, India
 

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%.

Keywords

Spectroscopic, Hyperpolarizability, Electrophilicity, Electrostatic, Thermodynamics.
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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

Abstract Views: 80  |  PDF Views: 60

Authors

Shraddha Shukla
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Anil Kumar Verma
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Abha Bishnoi
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Poornima Devi
Department of Chemistry, Lucknow University, Lucknow 226 007, India
Sonam Rai
Department of Chemistry, Lucknow University, Lucknow 226 007, India

Abstract


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%.

Keywords


Spectroscopic, Hyperpolarizability, Electrophilicity, Electrostatic, Thermodynamics.

References