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Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation.

Harris, R. K. and Ghi, P. Y. and Hammond, R. B. and Ma, C. Y. and Roberts, K. J. (2003) 'Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation.', Chemical communications. (22). pp. 2834-2835.

Abstract

DFT computations of the proton chemical shift for the intermolecular hydrogen bond in the white form of methylnitroacetanilide, together with the experimental value obtained by high-speed magic-angle spinning NMR, enable the N-H distance to be determined as 1.03 +/- 0.02 Angstrom.

Item Type:Article
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Full text:Full text not available from this repository.
Publisher Web site:http://dx.doi.org/10.1039/b309302f
Record Created:10 May 2007
Last Modified:08 Apr 2009 16:31

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