Sequential Transition States and the Valley−Ridge Inflection Point in the Formation of a Semibullvalene

Two sequential transition states are calculated at the B3LYP/6-31G(d,p) level for the deazetization of 3b. The intrinsic reaction coordinate for loss of nitrogen passes through a transition state and then a valley−ridge inflection point and ultimately leads to the transition state for the Cope rearr...

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Published inOrganic letters Vol. 4; no. 19; pp. 3279 - 3282
Main Authors Zhou, Chun, Birney, David M
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 19.09.2002
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Summary:Two sequential transition states are calculated at the B3LYP/6-31G(d,p) level for the deazetization of 3b. The intrinsic reaction coordinate for loss of nitrogen passes through a transition state and then a valley−ridge inflection point and ultimately leads to the transition state for the Cope rearrangement of semibullvalene 4b. The energetic and geometrical consequences are discussed.
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ISSN:1523-7060
1523-7052
DOI:10.1021/ol026595f