Can we use MD simulation to study the mechanism of Cycloaddition reactions ?

zako · 发表于 Post on 2020-6-19 22:47:05

Hello everybody, How are you, I hope that you are all doing well,
My question is about using Molecular Dynamics simulation to study the mechanism of Cycloaddition Reactions, is it possible to do so? Because a lot of research article limite their study by using just a few tools like Conceptual DFT (CDFT), Qtaim, ELF and NCI analysis, which is became a routine work.

I would really appreciate your advices and opinions, thank you in advance for your replies.

Sincerely,

sobereva · 发表于 Post on 2020-6-19 22:52:19

It is possible, however, MD study of this reaction can hardly present additional valuable information than searching TS and then generating IRC.

zako · 发表于 Post on 2020-6-19 23:00:47

Dear Professor Tian LU,
First, thank you very much for your prompt reply, that's what i'm looking for add a valuable information for this kind of reactions, but i don't know what tools should i use.

mekelleche · 发表于 Post on 2020-6-21 06:25:54

Hi Teacher Sobereva,
The cycloaddition reactions is my specialty field, Please teacher can you describe some tools to add some extra valuable information and rich our study for this kind of reactions.

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[综合交流] Can we use MD simulation to study the mechanism of Cycloaddition reactions ?