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Issue 7, 2000
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Neutron powder and ab initio structure of ortho-xylene: the influence of crystal packing on phenyl ring geometry at 2 KElectronic supplementary information (ESI) available: neutron diffraction data and comparison of bond parameters from neutron and ab initio data. See http://www.rsc.org/suppdata/cc/a9/a908599h/

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Abstract

Crystal packing effects in the previously unknown structure of ortho-xylene are found to induce a high degree of strain to the phenyl ring which is not observed in high-level ab initio structure calculations or in the crystal structures of the para and meta isomers; the potential for aromatic hydrogen bonding in the structure is discussed.

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Supplementary files

Article information


Submitted
27 Oct 1999
Accepted
24 Feb 2000
First published
15 Mar 2000

Chem. Commun., 2000, 539-540
Article type
Communication

Neutron powder and ab initio structure of ortho-xylene: the influence of crystal packing on phenyl ring geometry at 2 K

R. M. Ibberson, C. Morrison and M. Prager, Chem. Commun., 2000, 539
DOI: 10.1039/A908599H

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