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Is it possible to follow the change in aromaticity along the IRC path ?

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Julien

发布时间: 2022-3-13 00:19

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本帖最后由 Julien 于 2022-3-13 00:20 编辑 Hello Dears,I'm studying a reaction in which one of the reactif has an aromatic ring. the aromatic properties disappear at the final product, and only one ...

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sobereva 发表于 Post on 2022-3-13 07:04:46

Julien 发表于 2022-3-13 04:58
Thank you very much Professor, I will take your suggestion.
About the double bond C4=C6, the plo ...

I don't know, you should manually perform topology analysis for relevant IRC points, and check if shape of the corresponding basin or corresponding ELF isosurface varies smoothly among the points, and also check if basin index was correctly identified.

Julien 发表于 Post on 2022-3-13 04:58:07

sobereva 发表于 2022-3-13 04:24
I strongly suggest plotting variation of multicenter index (MCI, also known as multicenter bond orde ...

Thank you very much Professor, I will take your suggestion.
About the double bond C4=C6, the ploting of the double bond population along the IRC, shows breaking and forming of the bond multiple times, why there is such a behaviour? I couldn't interpret that.

sobereva 发表于 Post on 2022-3-13 04:24:35

I strongly suggest plotting variation of multicenter index (MCI, also known as multicenter bond order) along the IRC, you can clearly study how aromaticity changes. I have a blog article to illustrate this point: http://sobereva.com/200 (see Section 3). Some content of this article in English is also available in Section 4.A.1 of Multiwfn manual.

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