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.
|Number of pages||3|
|Journal||Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences|
|Publication status||Published - 2000|
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry