Premium
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)
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom