Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Christophe Morell, Yanis Abid Charef, Guillaume Hoffmann
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引用次数: 0

Abstract

In this paper, we investigate two model reactions (an electrocyclic ring closure and a tautomerism equilibrium) in different sized fullerene cages to explore the intricate details of the confinement effect in chemistry and in chemical reactivity. Fullerene cages offers, with their unique geometry and electronic properties, an ideal theoretical model to explore confinement-induced alterations in reaction pathways and energy barriers. Computational results demonstrate that the induced confinement may significantly influence the thermodynamics and kinetics of the chemical processes under study through a comparative investigation of reactions in various fullerene cage sizes and their occurrence in gas phase. This theoretical investigation intends to improve our knowledge of molecular confinement events, while also highlighting the potential use of fullerene cages as adjustable nanoreactors for regulating and improving chemical reactivity.

Abstract Image

碳笼内部的化学反应性:富勒烯封闭的理论启示
在本文中,我们研究了不同尺寸富勒烯笼中的两个模型反应(电环闭环和同分异构平衡),以探索化学和化学反应性中禁锢效应的复杂细节。富勒烯笼具有独特的几何形状和电子特性,是探索封闭诱导的反应途径和能垒变化的理想理论模型。通过对不同尺寸富勒烯笼中的反应及其在气相中发生的反应进行比较研究,计算结果证明,诱导约束可能会显著影响所研究化学过程的热力学和动力学。这项理论研究旨在提高我们对分子束缚事件的认识,同时也强调了富勒烯笼作为可调纳米反应器在调节和改善化学反应性方面的潜在用途。
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
Theoretical Chemistry Accounts
Theoretical Chemistry Accounts 化学-物理化学
CiteScore
3.40
自引率
0.00%
发文量
74
审稿时长
3.8 months
期刊介绍: TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.
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