二氯化乙铝-质子络合催化剂作用下异烯烃低聚反应的引发机理

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Russian Journal of Physical Chemistry B Pub Date : 2024-05-29 DOI:10.1134/S1990793124020180

G. E. Zaikov, M. I. Artsis, V. A. Babkin, D. S. Andreev, A. V. Ignatov, D. S. Zakharov, V. V. Vovko, V. S. Belousova

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引用次数: 0

摘要

摘要利用 ab initio HF.3.21G 研究了在乙基二氯化铝-质子供体（水、苯酚、盐酸）复合催化剂存在下引发异烯烃的机理。对这些反应的能量进行了估算，并得出了其活化能和热效应值。研究发现，在所研究的催化剂中，异烯烃低聚反应活化能的增加有助于提高该过程的选择性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The Initiation Mechanism of the Isoolefin Oligomerization Reaction in the Presence of Ethylaluminum Dichloride–Protonodonor Complex Catalysts

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The Initiation Mechanism of the Isoolefin Oligomerization Reaction in the Presence of Ethylaluminum Dichloride–Protonodonor Complex Catalysts

The mechanism of the initiation of isoolefins in the presence of ethylaluminum dichloride–proton donor (water, phenol, hydrochloric acid) complex catalysts is studied by ab initio HF.3.21G. The energetics of these reactions is estimated, and the values of its activation energy and thermal effects are obtained. It is found that among the studied catalysts, an increase in the activation energy of the reaction of the initiation of oligomerization of isoolefins contributes to an increase in the selectivity of the process.

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来源期刊

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.