Multiple bonding versus cage formation in organophosphorus compounds: the gas-phase structures of tricyclo-P(3)(CBu(t))(2)Cl and P C-Bu(t) determined by electron diffraction and computational methods

Derek Wann, Sarah Masters, Heather Robertson, Michael Green, Richard Kilby, Christopher Russell, Cameron Jones, David Rankina

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Abstract

The gas-phase structures of tricyclo-P(3)(CBu(t))(2)Cl and P C-Bu(t) have been determined by electron diffraction and associated quantum chemical calculations. Efforts to obtain detailed solid-state data for tricyclo-P(3)(CBu(t))(2)Cl have been thwarted by inability to prepare suitable crystalline material. Additional calculations for another tricyclic isomer of P(3)(CBu(t))(2)Cl and for two phosphorus-containing cyclopentadiene derivatives with pseudo-planar five-membered rings show that the experimentally observed isomer is more stable by at least 52 kJ mol(-1). Calculations for the equivalent structures with P atoms replaced by CH fragments have demonstrated that a ring structure is more favourable by over 200 kJ mol(-1) compared to each of two cage structures.
Original languageEnglish
Pages (from-to)5611 - 5616
Number of pages6
JournalDalton Transactions
Volume40
Issue number20
DOIs
Publication statusPublished - 2011

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