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Title: Comparison of different methods for structural analysis of lanthanide-induced NMR shifts: a case of lanthanide(III) cryptates
Authors: Geraldes, Carlos F. G. C. 
Zhang, Shanrong 
Platas, C. 
Rodrí­guez-Blas, T. 
Blas, A. de 
Sherry, A. D. 
Keywords: Paramagnetic effects; Lanthanide-induced shifts; Solution structures; Cryptate
Issue Date: 2001
Citation: Journal of Alloys and Compounds. 323-324:(2001) 824-827
Abstract: The three main methods available in the literature for lanthanide-induced shift (LIS) structural analysis of a series of lanthanide(III) complexes in solution are applied to the data available for a complete series of paramagnetic lanthanide cryptate complexes of a Schiff base axial macrobicyclic ligand L, [LnL]3+. The macrobicycle contracts its cavity as a result of the lanthanide contraction, while preserving the same overall structure in solution. This causes breaks in the LIS plots for all the three methods used. A combined analysis of the data allows to conclude that those breaks reflect abrupt changes of the crystal field parameter A20<r2> and the hyperfine constants Fi of the lanthanides in the middle of the series, but not of the structure of the complex in solution.
DOI: 10.1016/S0925-8388(01)01153-7
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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