Journal
ORGANIC LETTERS
Volume 4, Issue 19, Pages 3279-3282Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol026595f
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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 semibulvalene 4b. The energetic and geometrical consequences are discussed.
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