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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Abstract 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.
AbstractList [structure: see text] 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.
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.
Author Zhou, Chun
Birney, David M
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/12227768$$D View this record in MEDLINE/PubMed
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Snippet 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...
[structure: see text] Two sequential transition states are calculated at the B3LYP/6-31G(d,p) level for the deazetization of 3b. The intrinsic reaction...
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Title Sequential Transition States and the Valley−Ridge Inflection Point in the Formation of a Semibullvalene
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