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Gas-phase structures of 1-adamantylphosphines, PH n (1-Ad)3−n (n = 1–3)

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Abstract

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 C 3v 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 C s 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 (C 1 point-group symmetry) and tris-(1-adamantyl)phosphine (C 3 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.

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Acknowledgments

We thank the UK EPSRC for funding the GED research (grant GR/K44411) and the NSCCS [12] and EaStCHEM RCF [13] for computational resources. The RCF is partially funded through the eDIKT2 initiative.

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Authors and Affiliations

  1. School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, UK

    Derek A. Wann, Andrew R. Turner, Lorna J. Kettle & David W. H. Rankin

  2. Institut für Anorganische und Analytische Chemie, Technischen Universität Carolo-Wilhelmina, Hagenring 30, 38106, Braunschweig, Germany

    Jens R. Goerlich & Reinhard Schmutzler

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  1. Derek A. Wann
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  2. Andrew R. Turner
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  3. Jens R. Goerlich
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  4. Lorna J. Kettle
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  5. Reinhard Schmutzler
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  6. David W. H. Rankin
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Correspondence to Derek A. Wann.

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Wann, D.A., Turner, A.R., Goerlich, J.R. et al. Gas-phase structures of 1-adamantylphosphines, PH n (1-Ad)3−n (n = 1–3). Struct Chem 22, 263–267 (2011). https://doi.org/10.1007/s11224-010-9695-6

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