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

Glen Deacon, Craig Forsyth, Peter Junk, Ekaterina Pas, Timothy Ness, Gerd Meyer, Ingo Pantenburg

Research output: Contribution to journalArticleResearchpeer-review

5 Citations (Scopus)

Abstract

The crystal structure of Hg(C6F4-o-NO2)(2) 1 is planar with intramolecular Hg-O coordination whereas those of the polymorphs of Hg(C6F4-m-NO2)(2) 2a and 2b have the two aryl rings rotated relative to each other (87 degrees and 59 degrees). At a supramolecular level, both complexes exhibit weak Hg center dot center dot center dot 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 center dot center dot center dot O interactions are included, using a dimeric model, the calculations more accurately predict the observed structures of 1 and 2b.
Original languageEnglish
Pages (from-to)88 - 92
Number of pages5
JournalCrystEngComm
Volume13
Issue number1
DOIs
Publication statusPublished - 2011

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