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Theoretical Studies of the Nazarov Cyclization 1. 1,4-Pentadien-3-one.

✍ Scribed by Douglas A. Smith; Charles W. Ulmer II

Publisher: Elsevier Science
Year: 1991
Tongue: French
Weight: 286 KB
Volume: 32
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(00)74868-4

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✦ Synopsis

The mechamsm of the electrocychzanon of 1,4-pentadlen-3-one, known as the Nazarov cychzation, was studed usmg senuempmcal and ab ZRZZO methods at the AM1, RHF/3-21G, RHF/6-31G*, and MP3/6-31G**//RHF/3-21G or RHF/6-31G* levels At the hghest level of theory, the cychzatlon of the protonated ketone, 2, to the protonated cyclopentenyl system 3 IS exothemuc by 2 3 kcal/mol with an

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