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Host–Guest Complexes of Oligopyridine Cryptands: Prediction of Ion Selectivity by Quantum Chemical Calculations
Author(s) -
Puchta Ralph,
van Eldik Rudi
Publication year - 2007
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200600715
Subject(s) - cryptand , chemistry , selectivity , methylene , alkali metal , host–guest chemistry , density functional theory , ion , quantum chemical , computational chemistry , inorganic chemistry , supramolecular chemistry , crystallography , molecule , crystal structure , organic chemistry , catalysis
The structures and complex‐formation energies for the cryptands 6,6′,6″,6″′,6″″,6″″′‐bis[nitrilotri(methylene)]tris(2,2′‐bipyridine) ( 1 ) and 2,2′,2″,9,9′,9″‐bis[nitrilotri(methylene)]tris(1,10‐phenanthroline) ( 2 ) with alkali and alkaline‐earth cations are obtained by PM3/SPASS and density functional (B3LYP/LANL2DZp) calculations and the results used to predict the ion selectivity. Both cryptands 1 and 2 have a cavity size similar to [2.2.2] and prefer Ca 2+ and Sr 2+ , while 1 has a preference for K + and 2 favours Na + and K + . The cryptand flexibility for 1 is attributed mainly to the bipyridine building block and that for 2 to the groups neighbouring the bridgehead nitrogen atoms. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)