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Theoretica chimica acta

, Volume 82, Issue 3–4, pp 271–284 | Cite as

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

  • Christoph Kölmel
  • Christian Ochsenfeld
  • Reinhart Ahlrichs
Article

Summary

The equilibrium geometry and barrier to pyramidal inversion of triisopropylamine, N(CH(CH3)2)3, is computed at SCF level of theory. For comparison, results for ammonia NH3 (including a near HF calculation), trimethylamine N(CH3)3 and the three analogous phosphine compounds PH3, P(CH3)3 and P(CH(CH3)2)3 are presented as well.

Key words

Triisopropylamine Phosphines Amines Pyramidal inversion 

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Copyright information

© Springer-Verlag 1992

Authors and Affiliations

  • Christoph Kölmel
    • 1
  • Christian Ochsenfeld
    • 1
  • Reinhart Ahlrichs
    • 1
  1. 1.Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische ChemieUniversität KarlsruheKarlsruheGermany

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