Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction was written by Boda, Anil;Ali, Sk. Musharaf;Rao, Hanmanth;Ghosh, Sandip K.. And the article was included in Journal of Molecular Modeling in 2012.Application In Synthesis of 1,4,7,10-Tetraoxa-13-azacyclopentadecane This article mentions the following:
The structures, energetic and thermodn. parameters of model crown ethers with different donor, cavity and electron donating/ withdrawing functional group were determined with ab initio MP2 and d. functional theory in gas and solvent phase. The calculated values of binding energy/enthalpy for lithium ion complexation are marginally higher for hard donor based aza and oxa crown compared to soft donor based thia and phospha crown. The calculated values of binding enthalpy for lithium metal ion with 12C4 at MP2 level of theory is in good agreement with the available exptl. result. The binding energy is altered due to the inductive effect imparted by the electron donating/ withdrawing group in crown ether, which is well correlated with the values of electron transfer. The role of entropy for extraction of hydrated lithium ion by different donor and functional group based ligand was demonstrated. The HOMO-LUMO gap is decreased and dipole moment of the ligand is increased from gas phase to organic phase because of the dielec. constant of the solvent. The gas phase binding energy is reduced in solvent phase as the solvent mols. weaken the metal-ligand binding. The theor. values of extraction energy for LiCl salt from aqueous solution in different organic solvent is validated by the exptl. trend. The study presented here should contribute to the design of model host ligand and screening of solvent for metal ion recognition and thus can contribute in planning the experiments In the experiment, the researchers used many compounds, for example, 1,4,7,10-Tetraoxa-13-azacyclopentadecane (cas: 66943-05-3Application In Synthesis of 1,4,7,10-Tetraoxa-13-azacyclopentadecane).
1,4,7,10-Tetraoxa-13-azacyclopentadecane (cas: 66943-05-3) belongs to ethers. The oxygen atom in ethers are more electronegative than carbon, thus the hydrogens which are alpha to the ethers are more acidic than the simple hydrocarbons. At room temperature, ethers are pleasant-smelling colourless liquids. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive, and as a result they are useful as solvents for fats, oils, waxes, perfumes, resins, dyes, gums, and hydrocarbons. Vapours of certain ethers are used as insecticides, miticides, and fumigants for soil.Application In Synthesis of 1,4,7,10-Tetraoxa-13-azacyclopentadecane
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem