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利用概念密度泛函理论下的局域软度和广义局域软度,结合局域硬软酸碱(HSAB)原理,研究环戊二烯与CH2=CHCOCnH2n+1之间的Diels-Alder反应的立体选择性,其中活性因子均是由ABEEMσπ模型获得.与以往不同的是,除了将主要参与反应的4个原子作为反应中心之外,还将产生次级轨道效应(SOI)的2个原子也作为参与反应的一部分.得到的结果表明,所有反应的立体选择性均与实验结果取得了很好的一致性,由此提出了一种定量快速处理包含次级轨道效应的Diels-Alder反应的立体选择性的方法.
The local softness and the generalized local softness under the concept of density functional theory are used to study the Diels-Alder reaction between cyclopentadiene and CH2 = CHCOCnH2n + 1 Stereoselectivity in which the active factors are all obtained from the ABEEMσπ model. Unlike the previous case, in addition to the four atoms that mainly participate in the reaction as the reaction centers, two atoms that produce secondary orbital effects (SOI) As part of the participation reaction.The results obtained show that the stereoselectivity of all the reactions are in good agreement with the experimental results and thus propose a stereoscopic approach to quantitatively and rapidly process the Diels-Alder reaction containing secondary orbital effects Selective method.