✦ LIBER ✦

A semi-empirical SCF LCAO MO study of the hindered internal rotation in formamide

✍ Scribed by K.N. Shaw; L.W. Reeves

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 529 KB
Volume: 10
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80432-3

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✦ Synopsis

A molecular orbital calculation in the CNDO/Z approximation has been used to determine the possiiIe forms of the transition state for the hindered rotation in formamide, and geometrical optimisation is shown to be important in the determination of the theoretical energy barrier.

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