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Theoretica chimica acta

, Volume 46, Issue 2, pp 79–88 | Cite as

The MCD spectra of some 8-azapurines

  • Hannah Weiler-Feilchenfeld
  • Robert E. Linder
  • Günter Barth
  • Edward Bunnenberg
  • Carl Djerassi
Original Investigations

Abstract

The magnetic circular dichroism spectra of 9-methyl-8-azapurine and of 7-, 8-, and 9-methyl-8-azaadenine have been found to be well resolved; as many as four distinct electronic bands are observable in the 200–350 nm spectral region. CNDO calculations indicate that π → π* excitations are responsible for almost all of the MCD intensity. A comparison of four different parameterizations shows that a modification of Del Bene and Jaffé's CNDO/S procedure correctly predicts, with one exception, the sign of the observed B-terms and is therefore the most satisfactory method.

Key words

Magnetic circular dichroism spectra Azapurine Azaadenine 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Hannah Weiler-Feilchenfeld
    • 1
  • Robert E. Linder
    • 2
  • Günter Barth
    • 2
  • Edward Bunnenberg
    • 2
  • Carl Djerassi
    • 2
  1. 1.Department of Organic ChemistryHebrew UniversityJerusalemIsrael
  2. 2.Department of ChemistryStanford UniversityCaliforniaUSA

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