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Crystal Structure and DFT Studies of the Hydridophosphorane HP(OC6H4NMe)2

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Abstract

The crystal structure of the spirobicyclic phosphorane 3,3′-dimethyl-2λ5-2,2′(3H,3′H)-spirobi[1,3,2-benzoxazaphosphole], [HP(OC6H4NCH3)2] (1) has been determined. Crystals of C14H15N2O2P are monoclinic, a = 8.483(2), b = 7.616(2), c = 19.805(6) Å, Z = 4, space group P2(1)/c. Compound 1 was also characterized by 13C{1H} and 1H NMR. The crystal structure along with DFT B3LYP (6-311++G(2df,2p)) calculations, both suggest significant π-overlap between the equatorial nitrogen atoms and the phosphorus center.

Graphical Abstract

The crystal structure and DFT B3LYP (6-311++G(2df,2p)) calculations of the spirobicyclic phosphorane 3,3′-dimethyl-2λ5-2,2′(3H,3′H)-spirobi[1,3,2-benzoxazaphosphole], [HP(OC6H4NCH3)2] is reported.

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Acknowledgments

We are grateful to the Natural Sciences and Engineering Research Council of Canada (NSERC) and to Trinity Western University for financial support. The diffractometer was purchased with the help of NSERC and the University of Lethbridge.

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Authors and Affiliations

  1. Department of Chemistry, Trinity Western University, Langley, BC, V2Y 1Y1, Canada

    Craig D. Montgomery & Andrew Dawn

  2. Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, AB, T1K 3M4, Canada

    René T. Boeré

  3. Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC, V5A 1S6, Canada

    Benson J. Jelier

Authors
  1. Craig D. Montgomery
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  2. René T. Boeré
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  3. Andrew Dawn
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  4. Benson J. Jelier
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Correspondence to Craig D. Montgomery or René T. Boeré.

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Montgomery, C.D., Boeré, R.T., Dawn, A. et al. Crystal Structure and DFT Studies of the Hydridophosphorane HP(OC6H4NMe)2 . J Chem Crystallogr 43, 127–133 (2013). https://doi.org/10.1007/s10870-013-0395-0

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  • DOI: https://doi.org/10.1007/s10870-013-0395-0

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