Scholarlink

Abstract <p>The influence of transition state shape selectivity (TSSS) on the catalytic activity of zeolites in the Diels–Alder reaction was investigated using the Monte Carlo method. As a fundamental theory, we consider TSSS on the example of the interaction of transition states (TS) of some Diels–Alder reactions with cavities of LTA and FAU zeolites. Interactions between cyclopentadiene and acrylonitrile, cyclopentadiene and maleic anhydride were considered as Diels–Alder reactions. Na- or Ca-containing LTA and FAU and K-containing LTA are considered as zeolites. The prediction of catalytic activity was carried out by simulation of adsorption by the Monte Carlo method using the Material Studio program. Thus, the nature of the interaction of the transition state of the reactions under consideration with the topology of the selected zeolites was considered.</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

The Role of Transition State Shape Selectivity in Catalytic Activity of Zeolites in the Diels–Alder Reaction: Theoretical Modeling

  • 期刊论文

  • 发表日期：

    2026年2月1日

查看全文
  • I. Yakupov,
  • D. Fakhretdinov,
  • E. Latypova,
  • I. Vakulin,
  • R. Talipov

摘要

Abstract

The influence of transition state shape selectivity (TSSS) on the catalytic activity of zeolites in the Diels–Alder reaction was investigated using the Monte Carlo method. As a fundamental theory, we consider TSSS on the example of the interaction of transition states (TS) of some Diels–Alder reactions with cavities of LTA and FAU zeolites. Interactions between cyclopentadiene and acrylonitrile, cyclopentadiene and maleic anhydride were considered as Diels–Alder reactions. Na- or Ca-containing LTA and FAU and K-containing LTA are considered as zeolites. The prediction of catalytic activity was carried out by simulation of adsorption by the Monte Carlo method using the Material Studio program. Thus, the nature of the interaction of the transition state of the reactions under consideration with the topology of the selected zeolites was considered.