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Ab initio calculations of the rotational potential functions for propylamine and ethylmethylamine

✍ Scribed by Norman L. Allinger; Ulrich Burkert; Salvatore Profeta Jr.

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 373 KB
Volume: 1
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540010310

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✦ Synopsis

Abstract

Calculations at the STO‐3G and 4–31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30° increments for the latter. It was found that a butanelike potential exists in each case. From 0° (cis) to 360° in order, the 4–31G values for the energy extrema are 5.92, 0.12, 3.88, 0.00, 3.94, and 0.51 kcal/mole for propylamine (with the nitrogen lone pair gauche to carbon), and 7.06, 1.45, 3.44, 0.0, 2.87, and 1.44 kcal/mole for ethylmethylamine.

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