Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation

文献情報

出版日 2021-10-26

DOI 10.1039/D1CP04444C

インパクトファクター 3.676

著者

Zhipeng Pei, Qinyu Qiao, Cunxi Gong, Donghui Wei, Michelle L. Coote

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要旨

Quantum chemistry is used to investigate the nature of protonated N-heterocyclic carbene (NHC·H+) catalysed decarboxylation recently reported by Zhang et al. (ACS Catal., 2021, 11, 3443–3454). Our results show that there are strong electrostatic effects within the NHC·H+ catalysed decarboxylation, and these dominate hydrogen bonding. At the same time, energy decomposition analyses and comparison between the original NHC·H+ catalyst and a truncated form reveal that stabilizing dispersion interactions are also critical, as is induction. We also show that the electrostatic effects and their associated catalytic effects can be further enhanced using charged functional groups.

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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