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...
Saved in:
Published in | Organic letters Vol. 4; no. 19; pp. 3279 - 3282 |
---|---|
Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
19.09.2002
|
Online Access | Get full text |
Cover
Loading…
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. |
---|---|
Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1523-7060 1523-7052 |
DOI: | 10.1021/ol026595f |