Organomagnesium Crown Ethers and Their Binding Affinities with Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ Ions – A Theoretical Study

Abstract Novel organomagnesium crown ether molecules have been computationally characterized using density functional theory (DFT). Monomer units of MgC 6 are used as building blocks. Isomers H 2 extensively explored both DFT and coupled‐cluster methods in the past by some us. It had concluded that seven‐membered ring isomer, 1‐magnesacyclohept‐4‐en‐2,6‐diyne, was thermodynamically most stable molecule at all levels. Thus, latter has block for designing new ethers. Both alkali (Li + , Na K ) alkaline‐earth (Be 2+ Mg Ca metal ions selective complexes theoretically identified. Theoretical binding energies (▵E 0 K) thermally corrected Gibbs free (▵G 298.15 computed these with ‐6‐crown‐2, ‐9‐crown‐3, ‐12‐crown‐4 hosts. Higher affinity values obtained Be indicate could effectively be encapsulation.