氯膦与脂肪族和芳香族格氏试剂衍生物的理论研究：是S2@P还是新型的S2@Cl，随后是S2@C？
Theoretical study of a derivative of chlorophosphine with aliphatic and aromatic Grignard reagents: S2@P or the novel S2@Cl followed by S2@C?
作者信息
Savoo Nandini, Rhyman Lydia, Ramasami Ponnadurai
机构信息
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius Réduit 80837 Mauritius
Centre for Natural Product Research, Department of Chemical Sciences, University of Johannesburg, Doornfontein Campus Johannesburg 2028 South Africa
出版信息
RSC Adv. 2022 Mar 23;12(15):9130-9138. doi: 10.1039/d2ra00258b. eCollection 2022 Mar 21.
The proposed S2 reactions of a hindered organophosphorus reactant with aliphatic and aromatic nucleophiles [Ye , , 2017, , 5384-5387] were studied theoretically in order to explain the observed stereochemistry of the products. Our computations (using B3LYP as the functional) indicate that the reaction with the aliphatic nucleophile occurs through a backside S2@P pathway while the reaction with the aromatic nucleophile proceeds through a novel S2@Cl mechanism, followed by a frontside S2@C mechanism.
为了解释所观察到的产物立体化学，对受阻有机磷反应物与脂肪族和芳香族亲核试剂的拟议S2反应[Ye等，2017，5384 - 5387]进行了理论研究。我们的计算（使用B3LYP作为泛函）表明，与脂肪族亲核试剂的反应通过背面S2@P途径发生，而与芳香族亲核试剂的反应则通过一种新型的S2@Cl机制进行，随后是正面S2@C机制。
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