Approximate but realistic estimates of bond properties in alkylamines

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

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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
Issue number1-3
StatePublished - Oct 23 2000


  • Alkylamines
  • Bond properties
  • Nuclear magnetic resonance

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Approximate but realistic estimates of bond properties in alkylamines'. Together they form a unique fingerprint.

Cite this