Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

21 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Crown compounds
host-guest chemistry
Chelating Agents
Planar Tetracoordinate Carbons
alkali metal cation complexes
Alkaline Earth Metal Cation complexes
Uranyl ion chelation

Supplementary materials

Title
Description
Actions
Title
si-flat-crown-ether
Description
Actions

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