Nature Chemistry, 15, 1672 (2023)学习了。
10.1038/s41557-023-01362-3

sobereva 发表于 2024-3-2 23:14
1 Count the prominent interactions according to IGMH isosurface map
2 If the difference between t ...

I think it's a clever thing from the author to count and compare number of interactions , but for more complex molecules than the one in this article, it will more troublesome to count manually the interactions.
I wish if there was a feature in Multiwfn to count the number of each weak interactions after each analysis (NCI, IGMH...), it will be a good addition.

maximos 发表于 2024-3-2 18:48
It's a very interesting article, thank you for sharing.
I have only two questions :
1- How the aut ...

1 Count the prominent interactions according to IGMH isosurface map
2 If the difference between two or more reaction barriers is mainly caused by weak interactions, and in this case IGMH is able to clearly distinguish the difference (usually IGMH works), then one can draw conclusion based on IGMH analysis

It's a very interesting article, thank you for sharing.
I have only two questions :
1- How the author calculated the number of each interaction ? (ex, C-H....X(X=O, F) : 6)
2-For an organic reaction that only stereoselectivity is present, does the IGMH analysis suitable to explain the observed stereoselectivity ? Is it enough to make a conclusions ?