When is the Bell–Evans–Polanyi principle fulfilled in Diels–Alder reactions of fullerenes?

文献情報

出版日 2020-03-27

DOI 10.1039/C9CP06977A

インパクトファクター 3.676

著者

Paula Pla, Yang Wang

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要旨

We present a theoretical study on the thermodynamic and kinetic reactivity of Diels–Alder cycloadditions to several empty fullerenes in order to investigate the relationship between reaction energies and energy barriers. The results show that fullerenes with large HOMO–LUMO gaps present good correlation coefficients. In all other cases, two factors are responsible for the lack of correlation. First, the formation of unexpected adducts which are not the ones resulting from a [4+2] addition and second the change in the electronic structure of some adducts due to the mixing of the ground state with excited states close in energy.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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