Casademont-Reig Irene, Soriano-Agueda Luis, Ramos-Cordoba Eloy, Torrent-Sucarrat Miquel, Matito Eduard
Donostia International Physics Center (DIPC), 20018, Donostia, Euskadi, Spain.
Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050, Brussels, Belgium.
Angew Chem Int Ed Engl. 2022 Sep 5;61(36):e202206836. doi: 10.1002/anie.202206836. Epub 2022 Jul 11.
A recent article by Anderson and co-workers challenges our conclusions on the aromaticity of the four oxidation states of a butadyine-linked six-porphyrin nanoring, based on the experimental H-NMR data and some recent calculations they have performed using the BLYP35 functional. Here, we show that BLYP35 should be taken with caution and demonstrate that the indirect evidence of a ring current from experimental H-NMR data is not a definite proof of aromaticity.
安德森及其同事最近发表的一篇文章，基于实验氢核磁共振数据以及他们使用BLYP35泛函所做的一些最新计算，对我们关于丁二炔连接的六卟啉纳米环四种氧化态的芳香性的结论提出了质疑。在此，我们表明应谨慎对待BLYP35，并证明来自实验氢核磁共振数据的环流间接证据并非芳香性的确凿证据。
