基于分子电子密度理论量子化学研究的三氟乙腈与二芳基氮宾亚胺[3+2]环加成反应的机理研究
Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study.
作者信息
Łapczuk Agnieszka, Ríos-Gutiérrez Mar
机构信息
Department of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland.
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, 46100 Valencia, Spain.
出版信息
Molecules. 2024 Dec 29;30(1):85. doi: 10.3390/molecules30010085.
In this study, we investigated the [3+2] cycloaddition reaction of CFCN (TFAN) with nitrilimine (NI) to produce 1,2,4-triazole and compared the resulting isomers. We determined the preferred reaction pathway by examining the electrophilic and nucleophilic properties of the reaction substrates, performing thermodynamic calculations for the individual pathways, and comparing them with the experimental results.
在本研究中，我们研究了三氟乙腈（TFAN）与腈亚胺（NI）的[3+2]环加成反应以生成1,2,4-三唑，并比较了所得的异构体。我们通过研究反应底物的亲电和亲核性质、对各个反应途径进行热力学计算并将其与实验结果进行比较，确定了优选的反应途径。
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