Novel organomagnesium crown ether molecules have been computationally
characterized for the first time using density functional theory (DFT).
Monomer units of MgC6 have been used as building blocks. The potential
energy surface of the parent elemental composition, MgC6H2, has been
extensively explored using both DFT and coupled-cluster methods. It is
concluded that the seven-membered ring isomer,
1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable
molecule at all levels. Thus, the latter has been used as the building
block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+)
and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes
have been theoretically identified. Binding energies (Delta E at 0 K) and
thermally corrected Gibbs free energies (Delta G at 298.15 K) have<br>been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.Novel organomagnesium crown ether molecules have been computationally
characterized for the first time using density functional theory (DFT).
Monomer units of MgC6 have been used as building blocks. The potential
energy surface of the parent elemental composition, MgC6H2, has been
extensively explored using both DFT and coupled-cluster methods. It is
concluded that the seven-membered ring isomer,
1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable
molecule at all levels. Thus, the latter has been used as the building
block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+)
and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes
have been theoretically identified. Binding energies (Delta E at 0 K) and
thermally corrected Gibbs free energies (Delta G at 298.15 K) have been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.
Free Energies of Hydration for Metal Ions from Heats of Vaporization