关于协同反应选择定则的推导

The Derivation of Selection Rules for Concerted Reaction

唐敖庆[1,2]由常数项比较体系总能量的大小,从而给出反应选择定则.我们发现由常数项能否为零,亦可导出反应选择定则.当环合、环加成和σ键迁移反应的碳原子总数为偶数时,本征方程可表示为:x^(2n)+a_(1)x^(2n-2)+……+a_(n-1)x^(2)+a_(n)=0x_(i)是根,则-x_(i)也是根,成键与反键能级关于x=0呈对称分布.

When the total number of carbon atoms for electrocyclic, cycloaddi-tion, and sigmatropic reactions are even, the determination of the correlation of bonding and antibonding in correlation diagrams depends on whether the constant term can be zero or not, thus deriving the selection rules for concerted reaction.