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saeed_E

Member

Registered: 2019-12-21

Posts: 238

A question regarding AIM analysis

Dear Tian,
Within an AIM analysis if and only if a bond path is recognized between two interacting atom, then, one can conclude that these two atoms are bound while finding just a BCP does not guarantee their binding. In other words, a BCP may be found between two atoms A and B but they are not connected with a bond path; thus, they are not bonded (but due to presence a BCP between inter-nuclei distance, they somewhat interact together).

Please let me know I am right or wrong, my nice friend.

Sincerely yours,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: A question regarding AIM analysis

Dear Saeed,

If a BCP can be found, then a bond path can always be generated, due to mathematical reason (this likes the fact that if TS can be located, in principle one can always generate IRC).
Presence of BCP (equivalent to presence of bond path) doesn't imply there must be a bonding interaction (or even prominent weak interaction).

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 238

Re: A question regarding AIM analysis

Dear Tian,

Too many thanks for your highly valuable and informative comments, my nice friend.

Sincerely,
Saeed