One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies

Reactivity of electrophilic chlorine atoms due to σ-holes: a mechanistic assessment of the chemical reduction of a trichloromethyl group by sulfur nucleophiles

“…[49][50][51][52][53] Modern chemistry requires a synergic contribution from experiment and theory, and thus the broad application of computational chemistry plays an important role in the investigation of reaction mechanisms. [54][55][56][57][58][59][60] Herein we prove that s-holes located over the electronic isodensity surface of chlorine atoms in trichloromethyl compounds are a driving force to obtain sulfide 4 from trichloromethylpyrimidine 1. The intensities of s-holes are quantified through the maximum surface electrostatic potential values, which are easily calculated to get insights into the reactivity of the trichloromethyl group when attached to electron-withdrawing groups.…”

The crystal structure of 5-bromo-2-(1-methyl-1H-tetrazol-5-yl)pyridine, C7H6BrN5

“…Tetrazole, an important five-membered heterocycle, is well employed in medicinal chemistry due to its N-donor characteristics. Tetrazole derivatives have been reported to possess a broad spectrum of biological activities, such as antibacterial [5,6], anticancer [7,8], anti-Alzheimers's disease [9,10], antitubercular [11,12], antimalarial [13,14], and antifungal [15,16] properties. Moreover, many tetrazole-based drugs such as Tedizolid, Cilostazol, Cefamandole and Irbesartan have already been used in clinical practice for the treatment of various diseases.…”