Calcium-43 chemical shift tensors as probes of calcium binding environments. Insight into the structure of the vaterite CaCO3 polymorph by 43Ca solid-state NMR spectroscopy.
作者： David L. Bryce , Elijah B. Bultz , Dominic Aebi
DOI: 10.1021/JA8017253
关键词: Nuclear magnetic resonance spectroscopy 、 Chemical physics 、 Vaterite 、 Tensor 、 Chemistry 、 Chemical shift 、 Electric field gradient 、 Nuclear magnetic resonance 、 Solid-state nuclear magnetic resonance 、 Spectroscopy 、 Calcium
摘要: Natural-abundance 43Ca solid-state NMR spectroscopy at 21.1 T and gauge-including projector-augmented-wave (GIPAW) DFT calculations are developed as tools to provide insight into calcium binding environments, with special emphasis on the chemical shift (CS) tensor. The first complete analysis of a spectrum, including relative orientation CS electric field gradient (EFG) tensors, is reported for calcite. GIPAW EFG tensors series small molecules shown reproduce experimental trends; example, trend in available shifts reproduced correlation coefficient 0.983. results strongly suggest utility tensor novel probe environments range calcium-containing materials. For three polymorphs CaCO3 span ranges from 8 70 ppm symmetry around manifested differently c...
acs.org
sci-hub.se 参考文章(80)
Richard M. Farmer, Alexander I. Popov, Calcium-43 NMR study of calcium salts in various solvents Inorganic and Nuclear Chemistry Letters. ,vol. 17, pp. 51- 56 ,(1981) , 10.1016/0020-1650(81)80055-4
Keiji Shimoda, Yasuhiro Tobu, Yuichi Shimoikeda, Takahiro Nemoto, Koji Saito, Multiple Ca(2+) environments in silicate glasses by high-resolution (43)Ca MQMAS NMR technique at high and ultra-high (21.8 T) magnetic fields. Journal of Magnetic Resonance. ,vol. 186, pp. 156- 159 ,(2007) , 10.1016/J.JMR.2007.01.019
Haibo Zhu, Zhicheng Liu, Yangdong Wang, Dejin Kong, Xiaohong Yuan, Zaiku Xie, Nanosized CaCO3 as Hard Template for Creation of Intracrystal Pores within Silicalite-1 Crystal† Chemistry of Materials. ,vol. 20, pp. 1134- 1139 ,(2008) , 10.1021/CM071385O
J. W. Zwanziger, J. L. Shaw, U. Werner-Zwanziger, B. G. Aitken, A neutron scattering and nuclear magnetic resonance study of the structure of GeO2-P2O5 glasses. Journal of Physical Chemistry B. ,vol. 110, pp. 20123- 20128 ,(2006) , 10.1021/JP062432N
Christel Gervais, Ray Dupree, Kevin J. Pike, Christian Bonhomme, Mickaël Profeta, Chris J. Pickard, Francesco Mauri, Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids. Journal of Physical Chemistry A. ,vol. 109, pp. 6960- 6969 ,(2005) , 10.1021/JP0513925
James M. Aramini, Hans J. Vogel, Quadrupolar metal ion NMR studies of metalloproteins. Biochemistry and Cell Biology. ,vol. 76, pp. 210- 222 ,(1998) , 10.1139/BCB-76-2-3-210
Keiji Shimoda, Yasuhiro Tobu, Koji Kanehashi, Takahiro Nemoto, Koji Saito, First evidence of multiple Ca sites in amorphous slag structure: multiple-quantum MAS NMR spectroscopy on calcium-43 at high magnetic field. Solid State Nuclear Magnetic Resonance. ,vol. 30, pp. 198- 202 ,(2006) , 10.1016/J.SSNMR.2006.05.002
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
S. R. Kamhi, On the structure of vaterite CaCO3 Acta Crystallographica. ,vol. 16, pp. 770- 772 ,(1963) , 10.1107/S0365110X63002000
N.A. Palchik, T.N. Moroz, Polymorph modifications of calcium carbonate in gallstones Journal of Crystal Growth. ,vol. 283, pp. 450- 456 ,(2005) , 10.1016/J.JCRYSGRO.2005.05.035