Approximate but realistic estimates of bond properties in alkylamines

S. Fliszár, E. C. Vauthier, A. Cossé-Barbi, E. L. Cavalieri

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

A simple bond energy scheme featuring the net charges of the bond-forming atoms is applied to alkylamines. The appropriate charge analyses are assisted by accurate correlations with 13C and 15N nuclear magnetic resonance shifts. Intrinsic carbon-nitrogen bond energies were thus calculated and subsequently used in the computation of the corresponding dissociation energies, in good agreement with experiment. (A few examples are also given for the C-N cleavage of nitroalkanes.) Enthalpy calculations are also presented. Additional applications, prospects and limitations are discussed. (C) 2000 Elsevier Science B.V.

Original languageEnglish (US)
Pages (from-to)387-399
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume531
Issue number1-3
DOIs
StatePublished - Oct 23 2000

Keywords

  • Alkylamines
  • Bond properties
  • Nuclear magnetic resonance

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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