✦ LIBER ✦

The origin of barriers to internal rotation. An energy decomposition study for CH3CH3, CH3NH2 and CH3OH

✍ Scribed by Keiji Morokuma; Hideaki Umeyama

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 517 KB
Volume: 49
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80599-x

No coin nor oath required. For personal study only.

✦ Synopsis

The energy decomposition analysis of Morokuma and Kitaura-Morokuma is used to clucidatc the origin of the rotational barrier. The barrier of ethane, defined as the difference between the methyl radical-methyl radical interaction energy in a staggered and an eclipsed conformation, is found to be dominated by the evchanpe interaction, in particular, the orthogonal&y requirement term. Similar results are obtained for methyl amine and methyl alcohol. The results and conclusions of the present method are compared with those of previous workers.

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