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saeed_E

Member

Registered: 2019-12-21

Posts: 244

Performing ASM analysis for two reactions completely different....

Dear Tian,

If you kindly let me, I am going to ask you a challenging question regarding ASM analysis as follows:

Are we allowed to perform ASM analysis for two reactions which are completely different in nature? For instance, please consider a given stable intermediate (generated along the initial step of a reaction) which can potentially undergo a subsequent ring closure process or a 1,7-H shift reaction. If results show that the 1,7-H shift reaction is energetically preferred over the ring closure reaction (or vise versa), can we perform ASM analysis along the IRC profiles of these two competitive reactions to explore which of the strain energy or interaction energy is responsible for the energetically predominance of H-shift reaction over the ring closure one? If your response is positive indicating that such an ASM analysis is allowed to be performed, one can consider the C6-N4 bond distance and the H15-N4 bond distance as reaction coordinate for the ASM analysis along, respectively, ring closure and 1,7-H shift reaction. (please see atom numbering in the attached picture associated with the initially generated intermediate). Are you quite agree with the reasonableness of considering these two reaction coordinates?

In advance, your kind attention and informative comments are highly appreciated and, please excuse me for bothering you and taking your valuable time.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Performing ASM analysis for two reactions completely different....

I think ASM analysis may be useful in this comparison.

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: Performing ASM analysis for two reactions completely different....

Dear Tian,
Many thanks for your kindness and answering my question.

Sincerely,
Saeed