Problem of group orientation

maximos · 发表于 Post on 2024-2-11 22:31:08

本帖最后由 maximos 于 2024-2-11 22:33 编辑

Hi,
I want to run some calculation for an organic reaction, but I got confused about the numbers of products of the reaction due to a hydroxyl group present in one of the reactif (orientation problem (Please see F1.jpg and F2.jpg).
The reaction accepts two regioisomers, but I don't know how many stereo.
I performed 4 possibles attack modes of one the regioisomer.

maximos · 发表于 Post on 2024-2-12 03:23:05

The optimized structures of F1 and F2

F1.gjf (1005 Bytes, 下载次数 Times of downloads: 0)

F2.gjf (575 Bytes, 下载次数 Times of downloads: 1)

sobereva · 发表于 Post on 2024-2-13 12:16:46

There is only one product, but your different TSs correspond to different conformers of product. This point can be confirmed by carrying out IRC task and then optimizing the end point

maximos · 发表于 Post on 2024-2-13 22:41:12

sobereva 发表于 2024-2-13 12:16
There is only one product, but your different TSs correspond to different conformers of product. Thi ...

Thank you very much Professor for the information, but I'm still in confusion about this, if you may, could you gave me more clarifications, and which one of the TSs should I run the IRC task ? (I never work on a example like this before )

sobereva · 发表于 Post on 2024-2-14 12:01:33

maximos 发表于 2024-2-13 22:41
Thank you very much Professor for the information, but I'm still in confusion about this, if you m ...

For each of the three TSs, you can run IRC. For each ending point of the three IRC, you can run geometry optimization. It is likely that you will finally obtain three product geometries, which correspond three different conformers of the same molecule.

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Problem of group orientation

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