Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations
نویسنده
چکیده
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)2CHNH3 , (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.
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