Issue 1, 2011
From the journal:

CrystEngComm

A supramolecular twist to the structures of bis(polyfluorophenyl)mercurials†

Glen B. Deacon,*a   Craig M. Forsyth,a   Peter C. Junk,a   Ekaterina I. Izgorodina,a   Timothy J. Ness,a   Gerd Meyerb  and  Ingo Pantenburgb  

* Corresponding authors

a School of Chemistry, Monash University, Clayton, Australia
E-mail: glen.deacon@sci.monash.edu.au
Fax: +613 9905 4597
Tel: +613 9905 4568

b Institüt für Anorganische Chemie, Universitat zu Köln, Köln, Germany

Abstract

The crystal structure of Hg(C6F4-o-NO2)21 is planar with intramolecular Hg–O coordination whereas those of the polymorphs of Hg(C6F4-m-NO2)22a and 2b have the two aryl rings rotated relative to each other (87° and 59°). At a supramolecular level, both complexes exhibit weak Hg⋯O interactions. Theoretical calculations (B3LYP and MP2) for gas-phase Hg(C6F4-o-NO2)2 and Hg(C6F4-m-NO2)2 molecules predict non-planar conformations in both complexes corresponding to one polymorph of the latter (2a). However, when the supramolecular Hg⋯O interactions are included, using a dimeric model, the calculations more accurately predict the observed structures of 1 and 2b.

Graphical abstract: A supramolecular twist to the structures of bis(polyfluorophenyl)mercurials

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Article information

DOI
https://doi.org/10.1039/C0CE00258E
Article type
Paper
Submitted
02 Jun 2010
Accepted
11 Aug 2010
First published
13 Sep 2010

CrystEngComm, 2011,13, 88-92

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A supramolecular twist to the structures of bis(polyfluorophenyl)mercurials

G. B. Deacon, C. M. Forsyth, P. C. Junk, E. I. Izgorodina, T. J. Ness, G. Meyer and I. Pantenburg, CrystEngComm, 2011, 13, 88 DOI: 10.1039/C0CE00258E

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