Issue 2, 2002
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution

Trevor W. Hambley,a   David E. Hibbs,*a   Peter Turner,a   Siân. T. Howardb  and  Michael B. Hursthousec  

* Corresponding authors

a Centre for Heavy Metals Research, School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia
E-mail: d.hibbs@chem.usyd.edu.au
Fax: +61 (02) 9351 3329
Tel: +61 (02) 9351 7482

b Chemistry Department, Cardiff University, PO Box 912, Cardiff, UK
E-mail: howardst@cf.ac.uk
Fax: +44 (0) 2924 874029
Tel: +44 (0) 2920 874000

c School of Chemistry, University of Southampton, Highfield, Southampton, UK
E-mail: m.b.hursthouse@soton.ac.uk
Fax: +44 (023) 80596723
Tel: +44 (023) 80596722

Abstract

A multipole model of the charge density distribution in thioacetamide has been obtained using high-resolution single crystal X-ray diffraction data. Topological analysis of the total experimental charge density ρ(r) and its Laplacian −∇2ρ(r) at the bond critical points reveals fine details of intra- and intermolecular bonding features.

Graphical abstract: Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution

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Article information

DOI
https://doi.org/10.1039/B109353C
Article type
Paper
Submitted
15 Oct 2001
Accepted
20 Nov 2001
First published
08 Jan 2002

J. Chem. Soc., Perkin Trans. 2, 2002, 235-239

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Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution

T. W. Hambley, D. E. Hibbs, P. Turner, Siân. T. Howard and M. B. Hursthouse, J. Chem. Soc., Perkin Trans. 2, 2002, 235 DOI: 10.1039/B109353C

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