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An ab initio SCF and CI study of ketene imine

✍ Scribed by Tae-Kyu Ha; Minh Tho Nguyen


Book ID
119115677
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
580 KB
Volume
87
Category
Article
ISSN
0166-1280

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Photoenolisation. X.. An ab initio SCF-C
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## Abstract The processes involved in photoenolisations are theoretically simulated by an __ab initio__ SCF‐CI method, using __cis__‐2‐butenal as a prototype structure. The prominent role of the hydroxyl group conformation in the resulting transient (**2a**) is emphasized; its rotation β€˜out of the