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 language | English |
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Pages (from-to) | 3279-3282 |
Number of pages | 4 |
Journal | Organic Letters |
Volume | 4 |
Issue number | 19 |
DOIs | |
State | Published - Sep 19 2002 |