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

Hambley, Trevor W., Hibbs, David E., Turner, Peter, Howard, Siân. T. and Hursthouse, Michael B. (2002) Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution. Journal of the Chemical Society, Perkin Transactions 2, (2), 235-239. (doi:10.1039/b109353c).

Record type: Article

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 rho(r) and its Laplacian -del(2)rho2 (r) at the bond critical points reveals ne details of intra- and intermolecular bonding features.

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Published date: 2002

Keywords: electron population analysis, x-ray, density, diffraction

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Identifiers

Local EPrints ID: 19754

URI: http://eprints.soton.ac.uk/id/eprint/19754

DOI: doi:10.1039/b109353c

ISSN: 1364-5471

PURE UUID: 17dd5c37-0d89-48f9-bf93-9ce080dcf071

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Date deposited: 20 Feb 2006

Last modified: 15 Mar 2024 06:18

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Contributors

Author: Trevor W. Hambley

Author: David E. Hibbs

Author: Peter Turner

Author: Siân. T. Howard

Author: Michael B. Hursthouse

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