TY - JOUR
T1 - Comparison of different methods for structural analysis of lanthanide-induced NMR shifts
T2 - 4th International Conference on f-Elements
AU - Geraldes, Carlos F G C
AU - Zhang, Shanrong
AU - Platas, C.
AU - Rodríguez-Blas, T.
AU - De Blas, A.
AU - Sherry, A. D.
N1 - Funding Information:
Support of this research by grants from Fundação da Ciência e Tecnologia, Portugal (PRAXIS 2/2.1/SAU/1194/96), the Robert A. Welch Foundation (AT-584), the NIH Biotechnology Research Program (RR02584) and Xunta de Galicia (XUGA PGID99PXI20902B) is gratefully acknowledged. This work was carried out in the framework of COST D18 Action of the E.U.
PY - 2001/7/12
Y1 - 2001/7/12
N2 - 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.
AB - 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.
KW - Cryptate
KW - Lanthanide-induced shifts
KW - NMR
KW - Paramagnetic effects
KW - Solution structures
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U2 - 10.1016/S0925-8388(01)01153-7
DO - 10.1016/S0925-8388(01)01153-7
M3 - Conference article
AN - SCOPUS:0035850179
SN - 0925-8388
VL - 323-324
SP - 824
EP - 827
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
Y2 - 17 September 2000 through 21 September 2000
ER -