B12N12簇与叠氮化物之间的[1 + 2]环加成取代了通常的[2 + 3]环加成:势能表面计算和Born-Oppenheimer分子动力学模拟

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Progress in Reaction Kinetics and Mechanism Pub Date : 2020-01-01 DOI:10.1177/1468678319900581

P. Pakravan, Seyyed Amir Siadati

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引用次数: 0

摘要

我们在这里考察了甲基叠氮化物通过[2 + 3]环加成反应使B12N12基团功能化的可能性，类似于用相同的反应使C20富勒烯自发功能化。为了获得更可靠的数据，通过反应通道研究和势能面计算，考虑了不同位置和方向上所有可能的相互作用。此外，Born-Oppenheimer分子动力学模拟被用来寻找可能在反应中出现的物种。

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A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

We have examined here the possibility of functionalization of the B12N12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface calculations. Also, Born–Oppenheimer molecular dynamics simulations were used to find probable species which could emerge during the reactions.

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来源期刊

Progress in Reaction Kinetics and Mechanism 化学-物理化学

CiteScore

2.10

自引率

0.00%

发文量

审稿时长

2.3 months

期刊介绍： The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.