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The attractive rotational barrier in nitrosomethane

✍ Scribed by Peter A. Kollman; Leland C. Allen

Book ID: 103008787
Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 193 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)80005-7

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✦ Synopsis

An ab initio LCAQ MO SCF calculation has been carried out on staggered and eclipsed forms of nitrosomethane. The rotational barrier found (1.05 kc&mole) is in excellent agreement with the experimental value (1.10 k&/mole). An energy component analysis shows nltrosomethane to be an attractive dominant barrier, thereby unequivocally demonstrating the possibility of a small scale, attractive covalent force as the controlling effect in some three fold barriers.

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