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

Indian Journal of Pure & Applied Physics

article

Shraddha Shukla¹  Anil Kumar Verma¹  Abha Bishnoi¹  Poornima Devi¹  Sonam Rai¹ 

[1] Department of Chemistry, Lucknow University

关键词: Spectroscopic;    Hyperpolarizability;    Electrophilicity;    Electrostatic;    Thermodynamics;    Article;   

DOI  :  10.56042/ijpap.v60i11.63930

来源: National Institute of Science Communication and Information Resources

【 摘 要 】

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%.

【 授权许可】

Unknown