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首页> 外文期刊>Chemistry: A European journal >Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C-60
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Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C-60

机译：碗形多环芳烃的反应性和选择性：与C-60的关系

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摘要

The Diels-Alder reactivity of different bowl-shaped polycyclic aromatic hydrocarbons (namely, corannulene, cyclopentacorannulene, diindenochrysene, hemifullerene, and circumtrindene) has been explored computationally within the DFT framework. To this end, both the increase in reactivity with the size of the buckybowl and complete [6,6]-regio-selectivity in the process have been analyzed in detail by using the activation strain model of reactivity in combination with the energy decomposition analysis method. These results have been compared with the parent C-60 fullerene, which also produces the corresponding [6,6]-cycloadduct exclusively. The behavior of the buckybowls considered herein resembles, in general, that of C-60. Whereas the interaction energy between the deformed reactants along the reaction coordinate mainly controls the regioselectivity of the process, it is the interplay between the activation strain energy and the transition-state interaction that governs the reactivity of the system.
机译：已经在DFT框架内通过计算方法探索了不同碗形多环芳烃（即，香兰烯，环戊四烯环戊烯，二茚三烯，半富勒烯和环丁烯）的Diels-Alder反应性。为此，通过使用反应性的活化应变模型结合能量分解分析方法，详细分析了反应性随布基钵尺寸的增加以及过程中完整的[6,6]-区域选择性。 。将这些结果与母体C-60富勒烯进行了比较，后者也仅生产相应的[6,6]-环加合物。本文所考虑的buckybowls的行为通常类似于C-60。沿着反应坐标的变形反应物之间的相互作用能主要控制反应过程的区域选择性，而激活应变能与过渡态相互作用之间的相互作用决定了系统的反应性。

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