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Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

submitted on 18.04.2020, 22:02 and posted on 21.04.2020, 09:40 by Venkatesan S. Thimmakondu, Krishnan Thirumoorthy
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.


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San Diego State University



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Declaration of Conflict of Interest

The authors declare no conflict of interest.