Sequential transition states and the valley-ridge inflection point in the formation of a semibullvalene

Chun Zhou, David M. Birney

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

equation presented 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.

Original languageEnglish
Pages (from-to)3279-3282
Number of pages4
JournalOrganic Letters
Volume4
Issue number19
DOIs
StatePublished - Sep 19 2002

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