Determination of outer-sphere dipolar time correlation functions from high-field NMR measurements. Example of a Gd(3+) complex in a viscous solvent

The Journal of Chemical Physics
Pascal H FriesAndrea Melchior

Abstract

We consider a diamagnetic species carrying a nuclear spin and having a purely outer-sphere dynamics with respect to a Gd(3+) complex. The maximal structural and dynamic information attainable from the paramagnetic relaxation (rate) enhancement (PRE) of this nuclear spin due to the Gd(3+) electronic spin is the outer-sphere dipolar time correlation function (OS-DTCF) of the relative position of these spins. We show how to determine this OS-DTCF by a model-free analysis of high-field PRE measurements, which accounts for the relative diffusion coefficient of the spin carrying species derived from pulsed-gradient spin-echo experiments. The method rests on the spectral characterization of the OS-DTCF through a PRE property, the "star" relaxivity, which can be measured over an unexpectedly large frequency range by combining multiple field and temperature NMR experiments. It is illustrated in the case of the (1)H spins on the three diamagnetic probes tert-butanol CHD(2)(CD(3))(2)COD and glycerol (CD(2)OD)(2)CHOD and CHDOD-CDOD-CD(2)OD interacting with Gddtpa(2-) (dtpa(5-)=diethylen triamin pentaacetate) in a viscous glycerol-d8/D(2)O solvent. The general usefulness of the OS-DTCF for the description of the liquid state and electronic ...Continue Reading

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Citations

Jun 17, 2010·The Journal of Chemical Physics·Pascal H Fries
Nov 6, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Fabio PiccinelliMarilena Tolazzi
Feb 11, 2015·Physical Chemistry Chemical Physics : PCCP·Sami Emre KüçükDeniz Sezer
Jun 3, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Elie BelorizkyOlivier Poncelet
Jan 9, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Ana C MendonçaM Amélia Santos
Nov 29, 2013·Physical Chemistry Chemical Physics : PCCP·Deniz Sezer

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Methods Mentioned

BETA
NMR
saturation recovery

Software Mentioned

Varian

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