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采用B3LYP计算证实,在Diels-Alder反应中,电子流动是双向的,即双烯体和亲双烯体各自用自己的HOMO与对方的LUMO反应,这与传统上认为电子仅仅由双烯体流向亲双烯体不同。
B3LYP calculations confirm that in the Diels-Alder reaction the electron flow is bidirectional, that is, the diolefin and dienophile each react with their counterparts LUMO with their own HOMO, as opposed to what is traditionally believed to be the doubly-deuterium- Dienes are different.