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Ab initio MO and quasi-classical direct ab initio MD studies on the nitrogen inversion of trimethylamine
| Content Provider | Semantic Scholar |
|---|---|
| Author | Tanaka, Masato Aida, Misako |
| Copyright Year | 2006 |
| Abstract | Abstract A coupled motion of the skeletal inversion and methyl torsion in trimethylamine is investigated theoretically at various levels up to MP4(SDQ)/aug-cc-pVTZ. Among possible structures, the pyramidal C 3v is the only minimum energy structure, and the planar C s is the transition state structure of the nitrogen inversion. Our best estimate of the barrier height (without zero-point energy) is 3290 cm −1 . The quasi-classical direct ab initio MD using HF/6-31G* starting from the pyramidal C 3v structure indicates that the coupled methyl torsional motion is the primary factor for the nitrogen inversion of trimethylamine. |
| Starting Page | 316 |
| Ending Page | 319 |
| Page Count | 4 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.cplett.2005.10.014 |
| Alternate Webpage(s) | http://ir.lib.hiroshima-u.ac.jp/files/public/1/17051/20141016130210766916/ChemPhysLett_417_346.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.cplett.2005.10.014 |
| Volume Number | 417 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
