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The gas-phase structure of 1-adamantylphosphine has been determined by electron diffraction, supplemented with data from ab initio and DFT calculations. The adamantyl fragment was modeled with local C3v symmetry and the phosphino group was found to be in a position almost bisecting a mirror plane of the adamantyl group, giving the molecule overall approximate Cs symmetry. There is a small displacement of the C-P bond from the local threefold axis of the adamantyl group. Geometry optimizations were also performed for bis-(1-adamantyl)phosphine (C1 point-group symmetry) and tris-(1-adamantyl)phosphine (C3 symmetry), demonstrating extremely crowded environments around the phosphorus atoms leading to adamantyl groups that were much less symmetric. The adamantyl groups were also found to twist by a significant amount to minimize the strain.
- Gas electron diffraction
- Quantum chemical calculations
- Molecular structure
- 1 Finished