McKee, Nida A.; McKee, Michael L. published their research in Physical Chemistry Chemical Physics in 2021. The article was titled 《Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3-R》.Application of 33100-27-5 The article contains the following contents:
The absorption of multiple atoms and mols., including Kr, Xe, CH4, CO2, C2H2, H2O, and SF6, within CC3-R, a Porous Organic Cage (POC), was calculated and analyzed. The CC3-R mol. has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites. For Xe, the most favorable site was the central one. The CO2 mol. binds about 3 kcal mol-1 in free energy more strongly than CH4 in the central cavity of CC3-R at 300 K which may be enough to allow useful discrimination. Four C2H2 units and four CO2 units are calculated to bind similarly inside CC3-R (ΔH(298 K) = -8.6 and -7.7 kcal mol-1 per unit, resp.). Since H2O is smaller, more waters can easily fit inside. For twelve water mols., the binding enthalpy per water is ΔH(298 K) = -16.4 kcal mol-1. For comparison, the binding enthalpy of (H2O)12 at the same level of theory (B3LYP/6-31G(d,p)-D3BJ//M06-2X/6-31G(d)) is predicted to be -12.3 kcal mol-1 per water. Finally, the dimerization of CC3-R and the association of CC3-R with CC3-S was studied as well as 3 to 9 iodine atoms enclosed in CC3-R. 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: 33100-27-5Application of 33100-27-5) 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. Application of 33100-27-5
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem