✦ LIBER ✦

Stereodynamics of triethylamine: Molecular mechanics calculations on the direct rotational racemization of the C3-symmetric conformers

✍ Scribed by Stephen H. Fleischman; Eugen E. Weltin; C. Hackett Bushweller

Book ID: 102880628
Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 605 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060312

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✦ Synopsis

The direct interconversion of the two Ca-symmetric enantiomeric conformations of triethylamine, via C -N bond rotation, has been studied by molecular mechanics (MM2) calculations. The M M 2 calculations have been used to characterize the minima (equilibrium geometries) and first-order saddle points (transition states) for this process. For one interconversion, there are five saddle points and six minima. The highest energy saddle point results from the uncoupled rotation of one ethyl group to eclipse the lone pair. Two of the barriers result from coupled rotation of two ethyl groups in close passage.

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