B(C6F5)3催化重氮唑啉与二氟烯氧基硅烷在HFIP中从碳正离子到碳正离子的转换机理的DFT研究。

IF 3.6 2区化学 Q1 CHEMISTRY, ORGANIC

Journal of Organic Chemistry Pub Date : 2025-10-13 DOI:10.1021/acs.joc.5c01257

Lizi Yang,Chengze Xin,Ran Fang

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引用次数: 0

摘要

这项研究提供了理论证据，强调了HFIP在B(C6F5)3催化的重氮唑酮和二氟烯氧基硅烷偶联中诱导从碳到碳阳离子中间体的机制转变中的关键作用。我们的计算结果揭示了一种新的和非常规的反应途径，其中形成了碳正离子中间体，而不是传统预期的碳中间体。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

DFT Insights into the Mechanistic Switch from Carbene to Carbocation in B(C6F5)3-Catalyzed Coupling of Diazooxindoles and Difluoroenoxysilanes in HFIP.

This study provides theoretical evidence highlighting the pivotal role of HFIP in inducing a mechanistic shift from a carbene to a carbocation intermediate in the B(C6F5)3-catalyzed coupling of diazooxindoles and difluoroenoxysilanes. Our computational results reveal a novel and unconventional reaction pathway, where a carbocation intermediate is formed, rather than the traditionally expected carbene intermediate.

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来源期刊

Journal of Organic Chemistry 化学-有机化学

CiteScore

6.20

自引率

11.10%

发文量

1467

审稿时长

2 months

期刊介绍： Journal of Organic Chemistry welcomes original contributions of fundamental research in all branches of the theory and practice of organic chemistry. In selecting manuscripts for publication, the editors place emphasis on the quality and novelty of the work, as well as the breadth of interest to the organic chemistry community.