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Enediyne Dimerization vs Bergman Cyclization
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DOI：10.1021/acs.orglett.5b00296.png)
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摘要
En 中文
High-level quantum chemical calculations reveal that the dimerization of enediynes to 1,3-butadiene-1,4-diyl diradicals is energetically more favored than the corresponding Bergman cyclization of enediynes. Moreover, the activation barrier of both reactions can be drastically reduced by the introduction of electron-withdrawing substituents like fluoro groups at the reacting carbon centers of the triple bonds.
Keyword:
AB-INITIO
CONJUGATED ENEDIYNES
HYDROGEN ABSTRACTION
PERTURBATION-THEORY
ELECTRONIC CONTROL
ENYNE-ALLENES
MYERS-SAITO
CHEMISTRY
DYNEMICIN
INTERMEDIATE
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期刊
IF:
5
论文数:
3.9W
被引数:
10.0W
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Semiempirical hybrid density functional with perturbative second-order correlation具有扰动二阶关联的半经验混合密度泛函
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