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Theoretica chimica acta

, Volume 31, Issue 1, pp 83–89 | Cite as

An ab initio study of the AAc1 hydrolysis mechanism of formamide

  • A. C. Hopkinson
  • I. G. Csizmadia
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Abstract

Ab initio calculations have been used to examine the reaction profile for the Awc1 hydrolysis mechanism for formamide, giving a value of 67.3 kcal/mole for ΔH. Comparisons between computed and experimental proton affinities are used to assess the reliability of the calculations. Orbital energies are reported for formamide, N-protonated and O-protonated formamide, carbon monoxide and the formyl cation.

Key words

Protonation of Formamide Geometry of Formyl Cation Reaction Profile Computed Activation Energy 

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Copyright information

© Springer-Verlag 1973

Authors and Affiliations

  • A. C. Hopkinson
    • 1
  • I. G. Csizmadia
    • 2
  1. 1.Department of ChemistryYork UniversityDownsviewCanada
  2. 2.Lash Miller Chemical LaboratoriesUniversity of TorontoTorontoCanada

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