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标题: How to predict the regioselectivity of an organic reaction ? [打印本页]

作者
Author: mekelleche 时间: 2020-9-25 18:40
标题: How to predict the regioselectivity of an organic reaction ?
Hi everyon ?
I would like to ask about the quantum methods used to predict the reactive sites of an organic molecule in purpose to study the regioselectivity of a reaction ?
Note : Other methods than Conceptual DFT, Parr index and Fukui index.

Sincerely,
Mekelleche

作者
Author: wzkchem5 时间: 2020-9-25 19:28
Electrostatic potentials, atomic charges, atomic spin densities, just to name a few.
But after all the most convincing evidence comes from an actual calculation of the reaction barriers. Even barriers at the semiempirical level prove more reliable than conceptual DFT or population analysis descriptors at the DFT level, as long as the semiempirical electronic structure is qualitatively correct.

作者
Author: wangzhe 时间: 2020-9-25 19:47
I think the energy barrier and spin densities are the strong evidence for the selectivity.

作者
Author: sobereva 时间: 2020-9-26 10:17
Please check Section 4.A.4 of Multiwfn manual, there is a comprehensive review of available methods that can be used in predicting reactive sites.

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作者
Author: mekelleche 时间: 2020-9-26 21:09
本帖最后由 mekelleche 于 2020-10-3 06:05 编辑

Dear All,
Thank you very much for your replies. Professor Tian Lu, the van der Waals surface (please see photo from your article) could give me a useful informations in this context.
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Many thanks
Sincerely,
Mekelleche

作者
Author: mekelleche 时间: 2020-10-3 18:29
Please Professor Tian Lu, is it possible to use the van der Waals surface ?

作者
Author: wzkchem5 时间: 2020-10-4 14:21

mekelleche 发表于 2020-10-3 18:29
Please Professor Tian Lu, is it possible to use the van der Waals surface ?

Your question does not seem very clear. Do you mean whether you can use the electrostatic potential calculated on the vdW surface as predictor of regioselectivity?

作者
Author: mekelleche 时间: 2020-10-4 18:00
Dear wzkchem5,
yes I mean that

作者
Author: sobereva 时间: 2020-10-15 06:43

mekelleche 发表于 2020-10-3 18:29
Please Professor Tian Lu, is it possible to use the van der Waals surface ?

The figure in #5 just corresponds to the ESP map on vdW surface.

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