Abstract
The gas-phase structures of tricyclo-P 3(CBu t) 2Cl and PC-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) 2Cl have been thwarted by inability to prepare suitable crystalline material. Additional calculations for another tricyclic isomer of P 3(CBu t) 2Cl 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. © The Royal Society of Chemistry.
Original language | Undefined/Unknown |
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Pages (from-to) | 5611-5616 |
Number of pages | 6 |
Journal | Dalton Transactions |
Volume | 40 |
Issue number | 20 |
DOIs | |
Publication status | Published - 28 May 2011 |
Bibliographical note
Export Date: 1 October 2013Source: Scopus
doi: 10.1039/c1dt10041f
Language of Original Document: English
Correspondence Address: Wann, D. A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom
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Keywords
- Cage formation
- Cage structures
- Cyclopentadienes
- Five-membered rings
- Gas-phase structures
- Multiple bonding
- Organophosphorus compounds
- Quantum chemical calculations
- Ring structures
- Crystalline materials
- Electron diffraction
- Isomers
- Olefins
- Phase structure
- Phosphorus
- Phosphorus compounds
- Quantum chemistry
- Chlorine