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

Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution
Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution
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.
electron population analysis, x-ray, density, diffraction
1364-5471
235-239
Hambley, Trevor W.
9244465b-ee22-46b7-9a7e-f69e6c99ff01
Hibbs, David E.
92245583-6eb5-4afc-9093-57377cd6abf4
Turner, Peter
af5f357d-f9f5-42fc-a739-761653b4cb87
Howard, Siân. T.
ff8ca938-fc02-4cc9-bd72-23e3057b7596
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Hambley, Trevor W.
9244465b-ee22-46b7-9a7e-f69e6c99ff01
Hibbs, David E.
92245583-6eb5-4afc-9093-57377cd6abf4
Turner, Peter
af5f357d-f9f5-42fc-a739-761653b4cb87
Howard, Siân. T.
ff8ca938-fc02-4cc9-bd72-23e3057b7596
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da

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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More information

Published date: 2002
Keywords: electron population analysis, x-ray, density, diffraction

Identifiers

Local EPrints ID: 19754
URI: http://eprints.soton.ac.uk/id/eprint/19754
ISSN: 1364-5471
PURE UUID: 17dd5c37-0d89-48f9-bf93-9ce080dcf071

Catalogue record

Date deposited: 20 Feb 2006
Last modified: 08 Jan 2022 06:46

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Contributors

Author: Trevor W. Hambley
Author: David E. Hibbs
Author: Peter Turner
Author: Siân. T. Howard

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