scholarly journals Central-transition double-quantum sideband NMR spectroscopy of half-integer quadrupolar nuclei: estimating internuclear distances and probing clusters within multi-spin networks

2014 ◽  
Vol 16 (15) ◽  
pp. 7037-7050 ◽  
Author(s):  
Andreas Brinkmann ◽  
Mattias Edén
Keyword(s):  
Nmr Spectroscopy ◽  
Double Quantum ◽  
Quadrupolar Nuclei ◽  
Spin Networks ◽  
Half Integer ◽  
Central Transition ◽  
Internuclear Distances

Clusters within quadrupolar spin networks are probed and internuclear distances between quadrupolar nuclei are estimated by central-transition double-quantum sideband NMR spectroscopy.

Estimating internuclear distances between half-integer quadrupolar nuclei by central-transition double-quantum sideband NMR spectroscopy

2011 ◽  
Vol 89 (7) ◽  
pp. 892-899 ◽  
Author(s):  
Andreas Brinkmann ◽  
Mattias Edén
Keyword(s):  
Nmr Spectroscopy ◽  
Dipolar Coupling ◽  
Double Quantum ◽  
Quadrupolar Nuclei ◽  
X Ray Diffraction ◽  
Nmr Spectrum ◽  
Spin Pair ◽  
Half Integer ◽  
Central Transition ◽  
Internuclear Distances

We demonstrate the estimation of homonuclear dipolar couplings, and thereby internuclear distances, between half-integer spin quadrupolar nuclei by central-transition (CT) double-quantum (2Q) sideband nuclear magnetic resonance (NMR) spectroscopy. It is shown that the rotor-encoded sideband amplitudes from CT 2Q coherences in the indirect dimension of the two-dimensional NMR spectrum are sensitive probes of the magnitude of the homonuclear dipolar coupling, but are significantly less affected by other NMR parameters such as the magnitudes and orientations of the electric field gradient tensors. Experimental results of employing the [Formula: see text] recoupling sequence to the 11B spin pair of bis(catecholato)diboron resulted in an estimation of the internuclear B–B distance as (169.6 ± 3) pm, i.e., with a relative uncertainty of ±2%, and in excellent agreement with the distance of 167.8 pm determined by single-crystal X-ray diffraction.

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