Issue 22, 2003
From the journal:

Chemical Communications

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

Robin K. Harris,*a   Phuong Y. Ghi,a   Robert B. Hammond,b   Cai-Yun Mab  and  Kevin J. Robertsb  

* Corresponding authors

a Department of Chemistry, University of Durham, South Road, Durham, UK
E-mail: r.k.harris@durham.ac.uk
Fax: +44(0)191 384 4737
Tel: +44(0)191 334 2021

b Institute of Particle Science and Engineering, Department of Chemical Engineering, University of Leeds, Leeds, UK
E-mail: cherbh@leeds.ac.uk
Fax: +44(0)113 3432405
Tel: +44(0)113 3432401

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 Å.

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

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Article information

DOI
https://doi.org/10.1039/B309302F
Article type
Communication
Submitted
04 Aug 2003
Accepted
29 Sep 2003
First published
20 Oct 2003

Chem. Commun., 2003, 2834-2835

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

R. K. Harris, P. Y. Ghi, R. B. Hammond, C. Ma and K. J. Roberts, Chem. Commun., 2003, 2834 DOI: 10.1039/B309302F

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