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Mechanism of the Asymmetric Autocatalytic Soai Reaction Studied by Density Functional Theory

机译：密度泛函理论研究不对称自催化Soai反应机理

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The mechanism of the Soaireaction has been thoroughly investigated at the M05-2X/6-31G(d) level of theory, by considering ten energetically distinct paths. The study indicates the fully enantioselective catalytic cycle of the homochiral dimers to be the dominant mechanism. Two other catalytic cycles are shown to both be important for correct understanding of the Soai reaction. These are the catalytic cycle of the heterochiral dimer and the nonenantioselective catalytic cycle of the homochiral dimers. The former has been proved to be not really competitive with the principal cycle, as required for the Soai reaction to manifest chiral amplification, whereas the latter, which is only slightly competitive with the principal one, nicely explains the experimental enantioselectivity observed in the reaction of 2-methylpyrimidine-5-carbaldehyde. The study has also evidenced the inadequacy of the B3LYP functional for mechanistic investigations of the Soai reaction.
机译：在理论上以M05-2X / 6-31G（d）的水平研究了Soaireaction的机理，并考虑了十种能量上截然不同的路径。研究表明，纯手性二聚体的完全对映选择性催化循环是主要机理。已显示另外两个催化循环对于正确理解Soai反应都非常重要。这些是异手性二聚体的催化循环和同手性二聚体的非对映选择性催化循环。事实证明，前者与主要循环并没有真正的竞争性，这是Soai反应表现出手性扩增所必需的，而后者仅与主要循环具有竞争性，很好地解释了在反应过程中观察到的实验对映选择性。 2-甲基嘧啶-5-甲醛。该研究还证明了B3LYP功能不足以用于Soai反应的机理研究。

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