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ID 17051
file
creator
Tanaka, Masato
NDC
Physics
Chemistry
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 C3v is the only minimum energy structure, and the planar Cs 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 C3v structure indicates that the coupled methyl torsional motion is the primary factor for the nitrogen inversion of trimethylamine.
journal title
Chemical Physics Letters
volume
Volume 417
issue
Issue 4-6
start page
316
end page
319
date of issued
2006-01-10
publisher
Elsevier
issn
0009-2614
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2006 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/j.cplett.2005.10.014
department
Graduate School of Science