Cellulose‐Supported CuI‐Nanoparticles‐Mediated Green Synthesis of Trifluoromethylbenzoate‐Linked Triazoles for Pharmacological & DFT study

A green heterogeneous catalyst cellulose‐supported CuI‐nanoparticles employed for efficient synthesis of 4‐trifluoromethylbenzoate‐linked triazole in high yield from 4‐trifluoromethyl‐benzoic acid prop‐2‐ynyl ester and aryl/benzyl azide under aqueous condition. All triazoles were successfully characterized by IR, 1 H‐NMR, 13 C‐NMR, HRMS and finally supported by X‐ray crystallographic structure of 4‐trifluoromethyl‐benzoic acid 1‐phenyl‐1H‐[1,2,3]triazol‐4‐ylmethyl ester. Antibacterial study revealed that triazoles substituted by 4‐NO 2 and 4‐Cl group to the benzyl and benzene ring displayed good to comparable activity as compare to commonly used drug ciprofloxacin. Likewise, triazoles substituted with a 4‐NO 2 group on benzyl ring, unsubstituted aryl and 4‐F substituted aryl showed better antifungal activity when compared with commonly used antifungal drug fluconazole. Further, the computational study by DFT (B3PW91) level with 6–311G(d,p) basis set studied chemical reactivities, chemical hardness and molecular stability of triazole by frontier molecular orbital and molecular electrostatic potential study. The DFT results were in good agreement with pharmacological studies.