Recommanded Product: 288-36-8In 2019 ,《Complexes of Zn(II)-Triazoles with CO2 and H2O: Structures, Energetics, and Applications》 was published in Journal of Physical Chemistry A. The article was written by Dahmani, Rahma; Grubisic, Sonja; Yaghlane, Saida Ben; Boughdiri, Salima; Hochlaf, Majdi. The article contains the following contents:
Using a first-principle methodol., DFT-M05-2X(+D3), we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+-triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N-H or C-H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N-H···O. We also identified intramol. proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn-proteins, our data are useful for deriving force fields for macromol. simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromol. entities such as pores or active sites. In addition to this study using 1H-1,2,3-Triazole, there are many other studies that have used 1H-1,2,3-Triazole(cas: 288-36-8Recommanded Product: 288-36-8) was used in this study.
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 Recommanded Product: 288-36-8
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics