水合肼-酮体系中 3-氯丙胺-1 与 1,3-丙硫醇钾反应机理的光学研究

Bulletin of the Angarsk State Technical University Pub Date : 2023-12-19 DOI:10.36629/2686-777x-2023-1-17-126-135

E. Chirkina

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摘要

采用 CCSD(T)/6-31+G*//B3LYP/6-311++G* * 组合方法，对在水合肼-KOH 体系中亲伞酰氯与 1,3-丙二硫醇钾的相互作用机理进行了量子化学建模。已经确定了反应的基本阶段、可能的中间化合物、反应产物和过渡态

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THE ORETICAL STUDY OF THE REACTION MECHANISM 3-CHLOROPROPINE-1 WITH 1,3-POTASSIUM PROPANDITHIOLATE IN THE SYSTEM HYDRAZINE HYDRATE-KON

Quantum chemical modeling of the mechanism of interaction of pro-pargyl chloride with potas-sium 1,3-propanedithiolate in the hydrazine hydrate–KOH system was carried out using the combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G* *. The elementary stages of the re-action, possible intermediate compounds, reaction products and transition states have been es-tablished

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Bulletin of the Angarsk State Technical University

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