A DFT Study on the Selective Extraction of Metallic Ions by 12-Crown-4

Ab initio theoretical study of the interactions between CFCs and CO2

“…The amount of charge transfer for configurations with three non-covalent bond are in 0.0011e-0.0019e, bigger than configurations with one noncovalent bond, except the C2 configuration. The amount of charge transfer are very small and differ in the inconsistent fashion as the interaction energy, which shows that the charge transfer is not the main factor in these complexes and has no correlation with the interaction energy [14][15][16].…”

Theoretical Study on 15-Crown-5 Complex With Some Metal Cations

“…Theoretically, the results of this study are also consistent with previous theoretical studies conducted on the 12-crown-4 towards some metal ions with DFT methods. By using the density functional theory method, Diao and colleagues showed that the cations Li and Zn 2+ also could not be extracted from aqueous solution with 12-crown-4 regardless of the anion counter [25]. Therefore it is necessary to do further theoretical research, which involves a counter anions by an ab initio or DFT methods.…”

Selective Complexation of S‐block Cations with Nanotubular Silk Type Cyclopeptides: A DFT Study

“…[25][26][27][28][29] Also, separation of metal cations via crown ethers has been recognized for decades. [30][31][32][33][34] Silk fibroin, creatine and collagen are fibrillar proteins. 35 The silk fibroin derived from the silk moth, has a long chain that consists mainly of alanine and glycine with different compositions.…”