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

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%.