Scholarlink

<p>The reaction pathways and energetics for the direct oxidation of toluene to benzyl alcohol and cresol by the CrO<sub>3</sub> cluster in the gas phase were investigated in detail using density functional theory (DFT) at the TPSSh/aug-cc-pVDZ level and Transition State Theory (TST). The potential energy surface was sampled for both the singlet and triplet states. CrO<sub>3</sub> cluster can approach the toluene molecule from the side-chain sites or the <i>ortho</i>, <i>meta</i>, or <i>para</i> sites on the aromatic ring. The results indicate that the formation of the products of this reaction system is diverse and strongly depends on the reaction’s temperature conditions. Reactions can undergo spin crossover transitions through the minimum energy crossing points (MECP). The preferential direction of the reaction is in the singlet state in the early stage and in the triplet state in the later stage. The energy differences of some important structures on the potential energy surface are also explained in detail. Research opens up the possibility of application of cluster chromium oxide for oxidation processes of volatile organic compounds (VOC) and the industrial production of benzyl alcohol and cresol.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Mechanistic insights into the formation of benzyl alcohol and cresol through the oxidation of toluene by cluster CrO3: a theoretical approach

  • 期刊论文

  • 发表日期：

    2026年3月20日

查看全文
  • Huu Tho Nguyen,
  • Nguyen Thi Hoai Quyen

摘要

The reaction pathways and energetics for the direct oxidation of toluene to benzyl alcohol and cresol by the CrO3 cluster in the gas phase were investigated in detail using density functional theory (DFT) at the TPSSh/aug-cc-pVDZ level and Transition State Theory (TST). The potential energy surface was sampled for both the singlet and triplet states. CrO3 cluster can approach the toluene molecule from the side-chain sites or the ortho, meta, or para sites on the aromatic ring. The results indicate that the formation of the products of this reaction system is diverse and strongly depends on the reaction’s temperature conditions. Reactions can undergo spin crossover transitions through the minimum energy crossing points (MECP). The preferential direction of the reaction is in the singlet state in the early stage and in the triplet state in the later stage. The energy differences of some important structures on the potential energy surface are also explained in detail. Research opens up the possibility of application of cluster chromium oxide for oxidation processes of volatile organic compounds (VOC) and the industrial production of benzyl alcohol and cresol.