Approximate but realistic estimates of bond properties in alkylamines

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

Fingerprint

Magnetic Resonance Spectroscopy
Nitrogen
Carbon
estimates
Enthalpy
Nuclear magnetic resonance
Atoms
energy
cleavage
enthalpy
dissociation
nitrogen
nuclear magnetic resonance
carbon
Experiments
shift
atoms

Keywords

  • Alkylamines
  • Bond properties
  • Nuclear magnetic resonance

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Approximate but realistic estimates of bond properties in alkylamines. / Fliszár, S.; Vauthier, E. C.; Cossé-Barbi, A.; Cavalieri, Ercole.

In: Journal of Molecular Structure: THEOCHEM, Vol. 531, No. 1-3, 23.10.2000, p. 387-399.

Research output: Contribution to journalArticle

Fliszár, S. ; Vauthier, E. C. ; Cossé-Barbi, A. ; Cavalieri, Ercole. / Approximate but realistic estimates of bond properties in alkylamines. In: Journal of Molecular Structure: THEOCHEM. 2000 ; Vol. 531, No. 1-3. pp. 387-399.
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