《ab-initio study of hydrogen bond networks in 1,2,3-triazole phases》 was written by Peschel, Christopher; Dressler, Christian; Sebastiani, Daniel. Reference of 1H-1,2,3-TriazoleThis research focused ontriazole hydrogen bond; ab-initio molecular dynamics; crystal structure; diffusion coefficient; fuel cell; hydrogen bond network; pi-pi-stacking; proton conductivity; tautomerism. The article conveys some information:
The research in storage and conversion of energy is an everlasting process. The use of fuel cells is very tempting but up to now there are still several conceptual challenges to overcome. Especially, the requirement of liquid water causes difficulties due to the temperature limit. Therefore, imidazoles and triazoles are increasingly investigated in a manifold of exptl. and theor. publications as they are both very promising in overcoming this problem. Recently, triazoles were found to be superior to imidazoles in proton conduction. An ab-initio mol. dynamics simulation of pure triazole phases for investigating the behavior of both tautomer species of the triazole mol. has never been done. In this work, we investigate the structural and dynamical properties of two different solid phases and the liquid phase at two different temperatures We are able to show how the distinct tautomers contribute to the mechanism of proton conduction, to compute dynamical properties of the four systems and to suggest a mechanism of reorientation in solid phase. The results came from multiple reactions, including the reaction of 1H-1,2,3-Triazole(cas: 288-36-8Reference 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 Reference of 1H-1,2,3-Triazole
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics