Quantum-Chemical Simulation of the Interaction of C60 Fullerenes With Growth Radicals of the Allyl Chloride Vinyl-Type Model

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

Russian Journal of Physical Chemistry B Pub Date : 2025-01-15 DOI:10.1134/S1990793124701410

D. R. Diniakhmetova, S. V. Kolesov

引用次数: 0

Abstract

Stepwise fourfold addition reactions of allyl chloride (AC) growth radicals of the vinyl type to fullerene C₆₀ leading to the formation of practically all possible types of adducts are considered. The structures of the reaction products are analyzed and the thermal characteristics, such as thermal effects and enthalpies of activation, are calculated. In the radical-initiated interaction of AC and fullerene C₆₀, up to three AC growth radicals can be added. In this case, the trisadducts are stable allyl-type radicals, to which a fourth AC radical can be attached to form molecular products.

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氯丙烯乙烯型模型C60富勒烯与生长自由基相互作用的量子化学模拟

考虑了乙烯型氯丙烯（AC）生长自由基与富勒烯C60的逐步四重加成反应，导致几乎所有可能类型的加合物的形成。分析了反应产物的结构，计算了反应产物的热效应和活化焓等热特性。在自由基引发的AC与富勒烯C60的相互作用中，最多可以加入3个AC生长自由基。在这种情况下，三加构象是稳定的烯丙基型自由基，第四个AC自由基可以附着在其上形成分子产物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.