The Fluctional Behaviour of the P7 Trianion -A Molecular Orbital Study

Michael C. Böhm 1  and Rolf Gleiter 1
  • 1 Organisch-Chemisches Institut der Universität, Im Neuenheimer Feld 270, D-6900 Heidelberg

Abstract

The degenerate rearrangement of P73- has been studied by means of the MINDO/3 method. The calculated enthalpy of activation (⊿H≠ = 59.12 kJ/mol) is in good agreement with results from 31P NMR studies at different temperatures. The bond switching process starts with a bond rupture leading to a transition state with C2v symmetry. Possible rearrangements in P6S2-and P6CH2-are discussed.

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Zeitschrift für Naturforschung B is an international scientific journal which publishes original papers, microreviews, and letters from all areas of inorganic chemistry, solid state chemistry, coordination chemistry, molecular chemistry, and organic chemistry.

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