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

Deacon, Glen B., Forsyth, Craig M., Junk, Peter C., Izgorodina, Ekaterina I., Ness, Timothy J., Meyer, Gerd, and Pantenburg, Ingo (2011) A supramolecular twist to the structures of bis(polyfluorophenyl) mercurials. CrystEngComm, 13 (1). pp. 88-92.

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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 HgO 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 HgO interactions are included, using a dimeric model, the calculations more accurately predict the observed structures of 1 and 2b.

Item ID: 29657
Item Type: Article (Research - C1)
ISSN: 1466-8033
Keywords: organomercury compounds; molecular-structure; crystal-structures; complexes; radii; van; trifluoromethanesulfonate; mercuration
Funders: Australian Research Council (ARC)
Date Deposited: 02 Oct 2013 10:34
FoR Codes: 03 CHEMICAL SCIENCES > 0302 Inorganic Chemistry > 030207 Transition Metal Chemistry @ 100%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970103 Expanding Knowledge in the Chemical Sciences @ 100%
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