邻、间和对二氟苯异构体的热异构化机理

IF 0.9 4区化学 Q4 CHEMISTRY, ORGANIC

Russian Journal of Organic Chemistry Pub Date : 2025-10-08 DOI:10.1134/S1070428025601980

O. B. Tomilin, L. V. Fomina, E. V. Rodionova

引用次数: 0

摘要

通过DFT/B3LYP/6-31G (d)计算，确定了邻、间、对二氟苯的热异构化反应机理。结果表明，这些过程的限速步骤涉及到二氟苯的脱芳化，以形成苯芴中间体。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Mechanisms of Thermal Isomerization of ortho-, meta-, and para-Difluorobenzene Isomers

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Mechanisms of Thermal Isomerization of ortho-, meta-, and para-Difluorobenzene Isomers

The mechanism of the thermal isomerization reactions of ortho-, meta-, and para-difluorobenzenes was established by DFT/B3LYP/6-31G (d) calculations. It was shown the rate-limiting step of these processes involve the dearomatization of difluorobenzenes to form benzvalene intermediates.

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来源期刊

Russian Journal of Organic Chemistry 化学-有机化学

CiteScore

1.40

自引率

25.00%

发文量

139

审稿时长

3-6 weeks

期刊介绍： Russian Journal of Organic Chemistry is an international peer reviewed journal that covers all aspects of modern organic chemistry including organic synthesis, theoretical organic chemistry, structure and mechanism, and the application of organometallic compounds in organic synthesis.