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Organomagnesium Crown Ethers and Their Binding Affinities with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ Ions – A Theoretical Study
Author(s) -
Roy Saikat,
Thirumoorthy Krishnan,
Padidela Uday Kumar,
Vairaprakash Pothiappan,
Anoop Anakuthil,
Thimmakondu Venkatesan S.
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202102317
Subject(s) - crown ether , chemistry , affinities , molecule , density functional theory , alkali metal , crystallography , 15 crown 5 , ether , ion , stereochemistry , computational chemistry , organic chemistry
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 of MgC 6 H 2 have been extensively explored using both DFT and coupled‐cluster methods in the past by some of us. It had been concluded that the seven‐membered ring isomer, 1‐magnesacyclohept‐4‐en‐2,6‐diyne, was the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for designing new organomagnesium crown ethers. Both alkali (Li + , Na + , and K + ) and alkaline‐earth (Be 2+ , Mg 2+ , and Ca 2+ ) metal ions selective complexes have been theoretically identified. Theoretical binding energies (▵E at 0 K) and thermally corrected Gibbs free energies (▵G at 298.15 K) have been computed for these molecules with MgC 6 ‐6‐crown‐2, MgC 6 ‐9‐crown‐3, and MgC 6 ‐12‐crown‐4 hosts. Higher binding affinity values obtained for Be 2+ indicate that these new crown ether molecules could effectively be used for Be 2+ encapsulation.