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Volumn 4, Issue 22, 2002, Pages 5508-5514

Thermal and solvent effects on 57FE NMR chemical shifts

Author keywords

[No Author keywords available]

Indexed keywords

IRON 57; SOLVENT; WATER;

EID: 0036434232     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b202894h     Document Type: Conference Paper
Times cited : (48)

References (71)
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    • 5 takes place on a larger timescale than the few ps simulated here. Even during a CPMD run over 4 ps, the trigonal-bipyramidal structure was preserved and no pseudorotation via transient square-pyramidal arrangements was observed. Thus, the latter should contribute only little to the time-averaged shielding constants.
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    • For instance, the following mean values are found with the counterions indicated: (a) 1.902 Å (hexaquomagnesium, hexamethylenetetramine-1-ium): H.-J. Meyer and J. Pickardt, Z. Anorg. Allg. Chem., 1988, 560, 185; (b) 1.925 Å [bis(diethylenetriamine)-zinc(II), tetrahydrate]: I. A. Razak, S. S. S. Raj, H.-K. Fun, Y.-X. Tong, Z.-L. Lu and B.-S. Kang, Acta Crystallogr., Sect. C, 2000, 56, 291; (c) 1.927 Å [lithium(I), hexamethylenetetramine pentahydrate]: H.-J. Meyer and J. Pickardt, Acta Crystallogr., Sect. C, 1988, 44, 1715.
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    • For instance, the following mean values are found with the counterions indicated: (a) 1.902 Å (hexaquomagnesium, hexamethylenetetramine-1-ium): H.-J. Meyer and J. Pickardt, Z. Anorg. Allg. Chem., 1988, 560, 185; (b) 1.925 Å [bis(diethylenetriamine)-zinc(II), tetrahydrate]: I. A. Razak, S. S. S. Raj, H.-K. Fun, Y.-X. Tong, Z.-L. Lu and B.-S. Kang, Acta Crystallogr., Sect. C, 2000, 56, 291; (c) 1.927 Å [lithium(I), hexamethylenetetramine pentahydrate]: H.-J. Meyer and J. Pickardt, Acta Crystallogr., Sect. C, 1988, 44, 1715.
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    • For instance, the following mean values are found with the counterions indicated: (a) 1.902 Å (hexaquomagnesium, hexamethylenetetramine-1-ium): H.-J. Meyer and J. Pickardt, Z. Anorg. Allg. Chem., 1988, 560, 185; (b) 1.925 Å [bis(diethylenetriamine)-zinc(II), tetrahydrate]: I. A. Razak, S. S. S. Raj, H.-K. Fun, Y.-X. Tong, Z.-L. Lu and B.-S. Kang, Acta Crystallogr., Sect. C, 2000, 56, 291; (c) 1.927 Å [lithium(I), hexamethylenetetramine pentahydrate]: H.-J. Meyer and J. Pickardt, Acta Crystallogr., Sect. C, 1988, 44, 1715.
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    • See for instance: (a) D. Sundholm, J. Gauss and A. Schäfer, J. Chem. Phys., 1996, 105, 11 051; (b) M. C. Böhm, J. Schulte and R. Ramírez, Int. J. Quantum. Chem., 2002, 86, 280.
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    • note
    • FeO(r) pair correlation function near r ≈ 11.5/2 Å, however, affords no evidence for such an artifact


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