Quality Control of 1H-1,2,3-TriazoleIn 2021 ,《Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics》 appeared in Journal of Physical Chemistry Letters. The author of the article were Atsango, Austin O.; Tuckerman, Mark E.; Markland, Thomas E.. The article conveys some information:
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biol. proton channels to proton exchange membrane fuel cells. Here, the authors leverage multiple time-stepping to perform ab initio mol. dynamics of imidazole and 1,2,3-triazole at the nanosecond time scale. Despite the close structural similarities of these compounds, their proton diffusion constants vary by over an order of magnitude. The authors’ simulations reveal the reasons for these differences in diffusion constants, which range from the degree of hydrogen-bonded chain linearity to the effect of the central nitrogen atom in 1,2,3-triazole on proton transport. In particular, the authors uncover evidence of two “”blocking”” mechanisms in 1,2,3-triazole, where covalent and hydrogen bonds formed by the central nitrogen atom limit the mobility of protons. The authors’ simulations thus provide insights into the origins of the exptl. observed 10-fold difference in proton conductivity After reading the article, we found that the author used 1H-1,2,3-Triazole(cas: 288-36-8Quality Control of 1H-1,2,3-Triazole)
1H-1,2,3-Triazole(cas: 288-36-8) belongs to triazoles. Triazoles are an important group of nitrogen-containing five-membered heterocyclic scaffolds. Triazoles are core structures of several drugs and pharmaceutical agents. Triazole derivatives possess antimicrobial, antiparasitic, antidiabetic, analgesic, and anti-inflammatory properties Quality Control of 1H-1,2,3-Triazole
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics