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ALGORITHM FOR ANALYSING THE NMR SIGNAL SHAPE TO DETERMINE THE ACTIVATION PARAMETERS OF MOLECULAR DYNAMICS OF PARAMAGNETIC LANTHANIDE COMPLEXES: CONFORMATIONAL DYNAMICS IN THULIUM COMPLEXES WITH A DOTA MACROCYCLIC LIGAND

Authors
  • Babailov, S. P.1
  • Zapolotsky, E. N.1
  • 1 Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia , Novosibirsk (Russia)
Type
Published Article
Journal
Journal of Structural Chemistry
Publisher
Springer-Verlag
Publication Date
Jul 01, 2021
Volume
62
Issue
7
Pages
1002–1008
Identifiers
DOI: 10.1134/S0022476621070039
Source
Springer Nature
Keywords
Disciplines
  • Article
License
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Abstract

AbstractWe report a detailed description of the algorithm and the PC software to study molecular dynamics of lanthanide paramagnetic complexes by dynamic NMR using a signal-shape analysis procedure that takes into account the temperature change of lanthanide-induced shifts. As an example of applying this algorithm, we study the processes of conformational dynamics of complexes [Tm(H2O)(DOTA)]– due to the interconversion of conformers SAP and TSAP. The corresponding Gibbs free energy ΔG≠298 is 65±2 kJ/mol, in agreement with previously reported data.

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