Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results
Journal Article
·
· Journal of Physical Chemistry
- Universitaet Bayreuth (Germany)
PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N{sub 2}-N{sub 3} axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N{sub 2}-N{sub 3} axis. 24 refs., 6 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 437464
- Journal Information:
- Journal of Physical Chemistry, Vol. 98, Issue 35; Other Information: PBD: 1 Sep 1994
- Country of Publication:
- United States
- Language:
- English
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