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首页> 外文期刊>RSC Advances >A theoretical study on the hetero-Diels–Alder reaction of phosphorous substituted diaza- and oxaza-alkenes with olefins derivatives
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A theoretical study on the hetero-Diels–Alder reaction of phosphorous substituted diaza- and oxaza-alkenes with olefins derivatives

机译：烯烃衍生物磷酸化二聚体和恶唑烯烃杂蛋白 - 烯醇反应的理论研究

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摘要

The reactivity, regio- and stereo-selectivity of the hetero-Diels–Alder reaction of 1,2-diaza- and 1,2-oxaza-1,3-butadiene derivatives with some olefins has been investigated using density functional theory (DFT) based reactivity indices and activation energy calculations at the B3LYP/cc-pVDZ level of theory. Four reactive pathways associated with ortho and meta regio- and endo and exo stereo-selectivity have been explored and characterized. Analysis of the results indicates that these reactions take place via an asynchronous concerted bond-formation process with a polar character. All of the studied processes predicted ortho regioselectivity and in the majority of them the endo approach appeared to be energetically favored, in agreement with experimental findings. Phosphonyl and phosphinyl groups increased the reactivity of the 1,2-oxaza-1,3-butadienes, shown by decreasing activation energies. DFT-based reactivity indices correctly explain the polar nature of these cycloaddition reactions.
机译：使用密度函数理论（DFT）研究了1,2-Diaza-and 1,2-恶唑-1,3-丁二烯衍生物的杂导酰基alder反应的反应性，测度和立体选择性，具有一些烯烃，基于B3LYP / CC-PVDZ理论的基于反应性指数和激活能量计算。已经探索了四种与邻核和元的反应性途径，并探讨了与官方和endo和EXO立体选择性相关的。结果分析表明这些反应通过具有极性特征的异步齐全的键形成过程进行。所有学习的过程预测了邻居区域选择性，并且在其中大多数中，Endo方法似乎在实验发现一致地受到了高兴的青睐。膦酰基和膦基通过降低激活能而提高了1,2-恶唑-1,3-丁二烯的反应性。基于DFT的反应性指数正确解释了这些环加成反应的极性性质。

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