M. Nausner, J. Brus, Martin Haeubl
Mar 2, 2009
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0
Influential Citations
15
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Journal
Inorganica Chimica Acta
Abstract
Stepwise conformational transition of disodium adenosine 5′-triphosphate (Na2ATP) crystals as a function of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated disodium salts of adenosine 5,5′-triphosphate were measured to characterize the individual sodium sites. Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors (η) of sodium-23 determined by quantum mechanical calculations (gaussian03) using larger clusters than in previous studies were compared to the experimental 23Na-MQMAS spectra.