Bessam, S.; Reguig, F. Hamza; Krallafa, A. M.; Martinez-Haya, B. published their research in Physical Chemistry Chemical Physics in 2021. The article was titled 《Dynamics of coordination of H3O+ and NH4+ in crown ether cavities》.Recommanded Product: 1,4,7,10,13-Pentaoxacyclopentadecane The article contains the following contents:
Crown ethers stand out for their ability to form inclusion complexes with metal cations and pos. charged mol. moieties. Hydronium and ammonium interact strongly with crown ethers and potentially modulate their ionophoric activity in protic solvents and physiol. environments commonly involved in (bio)technol. applications. In this work, Born-Oppenheimer mol. dynamics (BOMD) computations are employed to gain insights into the coordination arrangements of H3O+ and NH4+ in the complexes with the native crown ethers 15-crown-5 (15c5) and 18-crown-6 (18c6). Both cations display dynamic changes in coordination inside the cavities of the crown ethers. On the one hand, hydronium explores different coordination arrangements, through rotation around its C3 axis in the 15c5 complex, and through breathing motions, involving rapid inversions of the O atom along the C3 axis in the 18c6 complex. On the other hand, ammonium undergoes a facile rotation in three dimensional space, leading to frequent changes in the NH bonds involved in the coordination with the crown ether. The reduced host-guest symmetry matching of the 15c5 macrocycle enhances the reorientation dynamics and, in the case of H3O+, it promotes short H-bonding distances yielding events of proton transfer to the crown ether. The IR vibrational spectra predicted by the BOMD computations within this dynamic framework reproduce with remarkable accuracy the action spectra of the isolated complexes obtained in previous IR laser spectroscopy experiments The exptl. observed band positions and broadening can then be rationalized in terms of orientational diffusion of the cations, changes in the coordinating H-bonding pairs sustaining the complex and eventual proton bridge formation. In addition to this study using 1,4,7,10,13-Pentaoxacyclopentadecane, there are many other studies that have used 1,4,7,10,13-Pentaoxacyclopentadecane(cas: 33100-27-5Recommanded Product: 1,4,7,10,13-Pentaoxacyclopentadecane) was used in this study.
1,4,7,10,13-Pentaoxacyclopentadecane(cas: 33100-27-5) is a member of crown ether Ligands. Crown-ethers are macrocyclic polyethers capable of forming host-guest complexes, especially with inorganic and organic cations. Crown-ethers can incorporate protonated primary amine compounds by formation of ion-dipole bonds with the oxygen atoms of the chiral selector. Crown-ethers have been widely used for the separation of several pharmaceuticals both in aqueous and non-aqueous media. Recommanded Product: 1,4,7,10,13-Pentaoxacyclopentadecane
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem