The synthesis of some new imidazole and triazole derivatives: crystal Structure and DFT-TDDFT investigation on electronic structure

Design, Synthesis, SAR and Molecular Modeling Studies of Novel Imidazo[2,1‐b][1,3,4]Thiadiazole Derivatives as Highly Potent Antimicrobial Agents

“…In general, the characteristic singlet for −CH 2 methylene proton was observed in 1 H NMR spectra of compounds 3 a – c around δ 4.76‐4.79 ppm, which confirmed the reaction between 5‐amino‐1,3,4‐thiadiazole‐2‐thiol (1) and α ‐bromoketones (2 a – c) . In 13 C NMR spectra, the resonance values related to C‐2 and C‐5 carbons were in consistent with similar compounds found in the literature …”

Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis

“…The assignments of the calculated vibrational modes along with their PED are presented in Table 7. The calculated harmonic wave-numbers are in general higher than the corresponding experimental quantities [71] and 3417 cm -1 [72]. In the present study, the N-H stretching vibration in the monomer has been calculated at 3516 cm -1 .…”

DFT Investigation of Chelation of Divalent Cations by Some 4-Benzylidenamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One Derivatives

“…Among the increasing number of heterocyclic nitrogen containing compounds, which are pursued in both industry and academia, 1,2,4 triazole derivatives are also interesting targets for drugs design. In general, 1,2,4 triazole derivatives are biologically versatile compounds displaying a variety of biological effects which include anti-imflammatory [1], antimycobacterial [2][3], antifugal [4], antibacterial [5][6] and antiviral activities [3]. The 4-benzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives obtained through the reaction [7] of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones with 3,4 dihydroxy benzaldehyde, possess various biological properties such as anticonvulsant [7], antifungal [8][9], antituberculosis [10] and antiproliferative [11] activities.…”