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;Pantenburg, Ingo

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 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.

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CrystEngComm

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1466-8033

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Royal Society of Chemistry

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DOI

10.1039/c0ce00258e