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Computational studies on the aldol-type addition of boron enolates to imines: An ab-initio approach

✍ Scribed by Anna Bernardi; Cesare Gennari; Laura Raimondi; Maria B. Villa

Book ID: 104207830
Publisher: Elsevier Science
Year: 1997
Tongue: French
Weight: 515 KB
Volume: 53
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(97)00435-3

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✦ Synopsis

The aldol-type addition of enol borinates to imines was studied with ab initio MO methods (3-21G basis set). Calculations performed on unsubstituted, mono-and di-substituted structures have shown that only two competing cyclic transition states (chair-like and boat-like) are important. Their relative energy depends on the enolate geometry and on the substitution pattern. This approach allows a qualitative rationalization of the observed stereoselectivity trends in the title reaction.

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