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The effect of donor atoms on the complexation of alkali cations with spherands: A density functional investigation
Author(s) -
Elroby Shabaan A. K.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21970
Subject(s) - chemistry , alkali metal , moiety , density functional theory , ion , computational chemistry , selectivity , benzene , quantum chemical , metal , oxygen atom , dipole , metal ions in aqueous solution , inorganic chemistry , stereochemistry , molecule , organic chemistry , catalysis
Spherands are highly preorganized hosts composed of methoxy 1, fluoro 2, and cyano 3 benzene units attached to one another at their 2,6‐positions. Density functional theory calculations were used to investigate the complexation between these spherands and alkali metal ions (Li + , Na + , and K + ) to understand the intrinsic factors affecting cation complexation. A comparison of binding energies for these spherands shows that, this order OMe ≫ F ≫ CN. Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygen during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. The ion–dipolar moiety interactions are found to be the main factors affecting the preference of external binding in the CN‐spherands. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009