Intermolecular zero-quantum coherence NMR spectroscopy in the presence of local dipole fields

The Journal of Chemical Physics
David Z Balla, Cornelius Faber

Abstract

NMR experiments detecting intermolecular zero-quantum coherences (iZQCs) allow for observation of homogeneous line shapes under inhomogeneous magnetic fields. Local dipole fields impair the refocusing capacity of such experiments and render the available theoretical description of signal evolution invalid. In this article, the impact of local dipole fields on two-dimensional iZQC spectroscopy experiments was assessed by performing extensive numerical simulations, which solved the nonlinear Bloch equations for a binary solution in a magnetization array of 64(3) spatial points. Local dipole fields were simulated using spherical volumes with different magnetic susceptibility values corresponding to either a glass sphere or an air inclusion with a diameter of 100 microm. The local field resulted in a broadened distribution of difference frequencies between locally interacting spins and led to the dominating effect of decreasing the amplitude of the solute peak, before line broadening was observed in the spectra. From simulations using a magnetic field strength of 17.6 T, the smallest ratio of sample to inclusion volume that still allowed for observation of the solute peak was determined to be eta(limit)=215 and eta(limit)=392 for g...Continue Reading

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Citations

Apr 30, 2010·Physical Chemistry Chemical Physics : PCCP·Meijin LinZhong Chen
Jun 7, 2012·The Journal of Chemical Physics·Y Morris ChenW S Warren
Feb 4, 2009·Magnetic Resonance in Medicine : Official Journal of the Society of Magnetic Resonance in Medicine·Xi ChenJianhui Zhong
Jan 26, 2010·Magnetic Resonance in Medicine : Official Journal of the Society of Magnetic Resonance in Medicine·Yanqin LinJianhui Zhong
May 9, 2014·Biophysical Journal·Yuqing HuangZhong Chen
Oct 7, 2010·Biophysical Journal·Verena HoerrCornelius Faber
Jun 9, 2021·Journal of Magnetic Resonance·Stefan Benders, Alexej Jerschow

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Methods Mentioned

BETA
NMR

Software Mentioned

XWinNMR
MATLAB
Paravision

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