Theoretica chimica acta

, Volume 75, Issue 1, pp 1–10 | Cite as

Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes

  • Heinz Schiffer
  • Reinhart Ahlrichs
  • Marco Häser


The molecules PH3, P2H4, P3H5, P3H3, P4H4, and P5H5 were treated at the SCF level using basis sets of DZP quality. Computed structure constants and energies indicate high stability for P5-ring systems and small ring strain for P3- and P4-ring systems. The computed values for the strain are 28 and 18 kJ/mol for P3H3 and P4H4, respectively. Neighbouring P atoms with transconfigured lone pairs are favoured in the monocyclic phosphanes considered in this work, as shown by the energy difference of about 10 kJ/mol between trans and cis configured lone pairs, and the shortening of P-P distances by about 2 pm for trans configured P atoms.

Key words

Phosphanes Structure of phosphanes Ring strain Lone pair interactions 


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Copyright information

© Springer-Verlag 1989

Authors and Affiliations

  • Heinz Schiffer
    • 1
  • Reinhart Ahlrichs
    • 1
  • Marco Häser
    • 1
  1. 1.Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische ChemieUniversität KarlsruheKarlsruheFederal Republic of Germany

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