为什么 ELF 和 LOL 不能显示 C-H 键吸引子？

vitalys

你好亲爱的
目前，我正在计算产生新 C-H 键形成的反应，我对 IRC 路径的一些选定点进行了 ELF 分析，以跟踪 C-H 键形成的演变，没有出现吸引子，我试过 LOL ，
同样的问题还存在吗？ 还有其他方法可以解决这个问题吗？

注：Multiwfn 的最新更新用于 ELF 和 LOL 分析。

sobereva

先说清楚你得到了什么样的结果，输入文件怎么产生的、具体怎么操作的、怎么判断的没有
C-H根本就不可能没有ELF吸引子，就在原子核附近

vitalys

sobereva 发表于 2022-11-16 19:34
先说清楚你得到了什么样的结果，输入文件怎么产生的、具体怎么操作的、怎么判断的没有
C-H根本就不可能没 ...

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sobereva

This is ELF map of last point of your IRC task, as you can see, there is an evident isosurface around H13 (Assume that C1-H13 is what you are interested in)



This is result of ELF basin analysis via main function 17 of Multiwfn. As you can see, there is an attractor (9) characterizing C1-H13 interaction, and the basin 9, as shown by the green lobe, can be referred to as V(C1-H13).



Note that hydrogen does not have core region like heavy atoms, the attractor corresponding to covalent bond between H and heavy atom always occurs very close to nucleus of H rather than occurs between the two atoms.

vitalys

sobereva 发表于 2022-11-17 17:25
This is ELF map of last point of your IRC task, as you can see, there is an evident isosurface aroun ...

Thank you very much Teacher, I applied what you explained in your reply, and with help of Multiwfn book about using colored ELF isosurface, the results is much satisfying.
But, I found out that QTAIM analysis is different, and the C-H bonds is characterized with what they called a BCP instead of attractors.
My question is : Can I use the QTAIM analysis integrated in Multiwfn program, to analyse the IRC path of the reaction in order to study the mechanism of the reaction ?  and does the obtained results are plausible ?

sobereva

vitalys 发表于 2022-11-26 18:52
Thank you very much Teacher, I applied what you explained in your reply, and with help of Multiwfn ...

You can perform QTAIM analysis for every point of IRC, there must have been many papers performed similar analysis.