| | 1 | Author
| Hiroyuki Ishida | Requires cookie* | | | Title
| Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations  | | | | Abstract
| Molecular orbital calculations were performed for the six saturated alkylamines (CH 3 NH 2 , (CH 3) 2 NH, (CH 3) 3 N, CH 3 CH 2 NH 2 , (CH 3) 2 CHNH 2 , (CH 3) 3 CNH 2), their protonated cations (CH 3 NH 3 + , (CH 3) 2 NH 2 + , (CH 3) 3 NH + , CH 3 CH 2 NH 3 + , (CH 3) 2 CHNH 3 + , (CH 3) 3 CNH 3 +), and (CH 3) 4 N + using the Hartree-Fock, second-order M0ller-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 A and shortens the C-C bonds of CH 3 CH 2 NH 2 , (CH 3) 2 CHNH 2 , and (CH 3) 3 CNH 2 by ca. 0.01 A. | | | |
Reference
| Z. Naturforsch. 55a, 769—771 (2000); received August 8 2000 | | | |
Published
| 2000 | | | |
Keywords
| Protonation, Amine, HF, DFT | | | |
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| default:Reihe_A/55/ZNA-2000-55a-0769.pdf | | | | Identifier
| ZNA-2000-55a-0769 | | | | Volume
| 55 | |
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