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Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ishida, Hiroyuki |
| Copyright Year | 2000 |
| Abstract | Molecular orbital calculations were performed for the six saturated alkylamines (CH 3 NH 2 , (CH 3 ) 2 NH, ( C H 3 ) 3 N , C H 3 C H 2 N H 2 , ( C H 3 ) 2 C H N H 2 , (CH 3 ) 3 CNH 2 ) , their protonated cations ( C H 3 N H 3 + , ( C H 3 ) 2 N H 2 + , ( C H 3 ) 3 N H + , C H 3 C H 2 N H 3 + , ( C H 3 ) 2 C H N H 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 C H 3 C H 2 N H 2 , (CH 3 ) 2 CHNH 2 , and ( C H 3 ) 3 C N H 2 by ca. 0.01 A. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://zfn.mpdl.mpg.de/data/Reihe_A/55/ZNA-2000-55a-0769.pdf |
| Alternate Webpage(s) | http://www.znaturforsch.com/aa/v55a/s55a0769.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Amines Basis set (chemistry) Cations Circa Cutaneous Neurocristic Hamartoma Density functional theory Deuterium Fock state Functional theories of grammar Hartree–Fock method Molecular orbital NetHack Saturated fat Tritium |
| Content Type | Text |
| Resource Type | Article |
