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Abstract <p>The mechanism of the thermal isomerization reactions of <i>ortho</i>-, <i>meta</i>-, and <i>para</i>-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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年8月1日

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

摘要

Abstract

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.