Protonation effect on C-N bond length of alkylamines studied by molecular orbital calculations

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Abstract

Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2, (CH3)2NH, (CH3)3N, CH3CH2NH2, (CH3)2CHNH2, (CH3)3CNH2), their protonated cations (CH3NH3+, (CH3)2NH2+, (CH3)3NH+, CH3CH2NH3+, (CH3)3CHNH3+, (CH3)3CNH3+), and (CH3)4N+ using the Hartree-Fock, second-order Møller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 - 0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2, and (CH3)3CNH2 by ca. 0.01 Å.

Original languageEnglish
Pages (from-to)769-771
Number of pages3
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume55
Issue number9-10
DOIs
Publication statusPublished - 2000

Keywords

  • Amine
  • DFT
  • HF
  • Protonation

ASJC Scopus subject areas

  • Mathematical Physics
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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