Phys. Chem. Chem. Phys., 2007, 9 | |
Additions and corrections First-principles calculations of solid-state 17O and 29Si NMR spectra of Mg2SiO4 polymorphs |
Sharon E. Ashbrook, Laurent Le Pollès, Chris J. Pickard, Andrew J. Berry, Stephen Wimperis and Ian Farnan
Phys. Chem. Chem. Phys., 2007, 9, 1587 (DOI: 10.1039/b618211a). Amendment published 20th September 2007
In Table 1 of this recent paper, the column headed CS contains a sign error. The corrected Table is given below:
Table
1 Experimental and calculated 29Si shielding parameters (isotropic chemical shift (![]() ![]() ![]() ![]() ![]() ![]() ![]() | ||||||
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CASTEP (Brown37) | 62.7 | 23.6 | 0.88 | 40.6 | 61.4 | 86.4 |
CASTEP geometry optimized (Brown37) | 62.0a | 29.3 | 0.61 | 38.3 | 56.4 | 91.3 |
CASTEP (Hazen36) | 62.4 | 31.1 | 0.62 | 37.3 | 56.5 | 93.4 |
Single-crystal NMR14 | 63.2 | 32.2 | 0.51 | 38.8 | 55.3 | 95.4 |
Static NMR | 62.1 | 32.3 | 0.57 | 37.8 | 55.2 | 94.5 |
MAS NMR13 | 61.9 | |||||
a For CASTEP calculations ![]() |
The original error also necessitates small corrections to Figures 2 and 8, given below:
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Fig. 2 (a)29Si (99.3 MHz) NMR spectrum of a static sample of forsterite, recorded using a spin-echo pulse sequence, where 144 transients were averaged with a recycle interval of 1200 s. The sample was packed in a 4-mm rotor and a radiofrequency field strength, ![]() ![]() |
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Fig. 8 Comparison of calculated and experimental 29Si ![]() ![]() ![]() |
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.