Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms
2020-04-21T09:40:58Z (GMT) by
Novel ﬂat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+, and Cs+) and alkaline-earth (Ca2+, Sr2+, and Ba2+) metals, and uranyl (UO2+ 2 ) ion selective complexes have also been theoretically identiﬁed. The high symmetry and higher structural rigidity of the host molecules may likely to impart higher selectivity in chelation. Theoretical binding energies have been computed and experimental studies are invited.