Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations
| Autor: | Jiří Brus, Martin Häubl, Wolfgang Schoefberger, Martin Nausner, Norbert Müller |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Coupling constant
Sodium Ab initio Analytical chemistry chemistry.chemical_element Inorganic Chemistry Microcrystalline chemistry Solid-state nuclear magnetic resonance Ab initio quantum chemistry methods Materials Chemistry Physical chemistry Physical and Theoretical Chemistry Spectroscopy Electric field gradient |
| Zdroj: | Inorganica Chimica Acta. 362:1071-1077 |
| ISSN: | 0020-1693 |
| DOI: | 10.1016/j.ica.2008.05.030 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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