Hi all,
I have a project to calculate noncovalent bonding interaction. I want to identify if there are any INTRAmolecular interactions in my compound. I was using NCI from Multiwfn to perform it; however, I did not know how to separate the INTERmolecular and INTRAmolecular interactions from the result. Are there other methods to do this?
Thank you in advance.
Hi, Hoàng. If you are using Multiwfn, you can analyze the electronic density between two atoms and then define a grid (where yo expect to find some kind on noncovalen interaction), in order to have the NCI of that region. I think this way can be useful to only visualize the intramolecular interaction in which you are interested. You can see how to perform this analysis in the section "3.23.1 Noncovalent interaction (NCI) analysis" of Multiwfn's manual.
Another alternative, if the intarmolecular interaction is directional, you can perform a QTAIM analysis and examine the BCPs of the intramolecular interaction of interest.
Hope you find this answer useful :)
Best regards.
You might find symmetry adapted perturbation theory (SAPT) a useful tool for this analysis. SAPT can decompose noncovalent interactions with some useful detail. SAPT is implemented in PSI4.
Intramolecular and intermolecular interactions can be found by NBO analysis using Gaussian s/w.
Refer this article. You shall get an idea Article Quantum chemical insight into Molecular Structure, NBO Analy...
I agree with Frederick Bennett. I only want to add that for partinioning of the total interaction energy into contributions from interaction of two groups, one should specifically use F-SAPT (for intermolecular analysis) and I-SAPT (for intramolecular analysis)
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