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Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

preprint
submitted on 18.04.2020 and posted on 21.04.2020 by Venkatesan 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.

History

Email Address of Submitting Author

vthimmakondusamy@sdsu.edu

Institution

San Diego State University

Country

USA

ORCID For Submitting Author

0000-0002-7505-077X

Declaration of Conflict of Interest

The authors declare no conflict of interest.

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