Theoretica chimica acta

, Volume 32, Issue 4, pp 341–345 | Cite as

Ab initio molecular orbital calculations on the pyrazine-lithium ion pair

  • A. Hinchliffe
  • J. C. Cobb
  • A. J. Duke
Commentationes

Abstract

The results of ab initio molecular orbital calculations are presented for the pyrazine/Li+ ion pair. It is shown that the lowest energy conformation is where the lithium occupies a position in the plane of the pyrazine ring, along the C2 axis passing through the nitrogen atoms.

Key words

Ion pairs Hyperfine coupling constant Pyrazine Lithium 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • A. Hinchliffe
    • 1
  • J. C. Cobb
    • 1
  • A. J. Duke
    • 1
  1. 1.Chemistry DepartmentU.M.I.S.T.ManchesterEngland

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