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

Bishnoi, Abha ; SHUKLA, SHRADDHA ; Verma, Anil Kumar; Devi, Poornima ; Rai, Sonam


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 followedby 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-linearoptical (NLO), electric dipole moment, polarizability and first static hyperpolarizability. Reactivity descriptors were alsoinvestigated to find out the sites liable for electrophilic and nucleophilic attack. The compound was also bio-evaluated for itsantimicrobial and antioxidant activity. It showed significant activity against S. typhi and a positive antioxidant activityshown by reduction in color with percentage inhibition of 89%.


Spectroscopic; Hyperpolarizability; Electrophilicity; Electrostatic; Thermodynamics

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