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Rotation around the C1C2 bond of propylamine, an ab initio study

✍ Scribed by Lawrence R. Schmitz; Norman L. Allinger; Salvatore Profeta Jr.

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 420 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090504

No coin nor oath required. For personal study only.

✦ Synopsis

A b initio Hartree-Fock calculations at the 6-31G*//6-31G* and MP3/6-31G*//6-31G* levels of theory are reported for propylamine. All ten stationary points needed in a description of the rotation around the C1-C2 bond have been located on the 6-31G* surface and each of these points has been examined at the MP3 level.

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