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Ab initio calculations of the rotational barrier in PH4NH2

✍ Scribed by James M. Howell

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 445 KB
Volume: 25
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)80329-5

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✦ Synopsis

The nature of the rotational barrier in substituted phosphoranes has been investigated by ab initio calculations of P&NH2 using gaussian expansions of Slater orbitals. The conformation with the amino group's lone pair lying in the equatorial plane of the phosphorsne system was favored by 2 1.0 kcallmole without using d orbitals and

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