I have three transition states corresponding to a catalytic cycle, and there are 3 non-bonding interactions involved in them. Are there any tools available in Gaussian 16 that could quantify the strength and nature of these interactions?
Also, can Wiberg Bond order index be used for determining the above?
Dear Sobitri,
If you wish to qualitatively compare the non-covalent interactions in multiple transition states, using an NCI plot is the best approach.
Please refer to an article from Prof. Sunoj's group: https://pubs.acs.org/doi/10.1021/acs.orglett.7b00890
To understand how to use it, please consult the actual paper: https://pubs.acs.org/doi/10.1021/ct100641a
However, for quantitative comparisons, employ the AIM method (refer to the same paper or recent papers from Prof. Sunoj). To my knowledge, the software they use is a paid version. You can try the Multiwfn software for the same purpose. Please visit the program's website for more details.
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Best Regards
Vipin
Dear Sobitri Sen ,
I will add a complement to Vipin Raj K's answer.
I would suggest you to use IGMPlot software (free) to extract and quantify molecular interactions:
http://igmplot.univ-reims.fr/
Article IGMPlot: A program to identify, characterize, and quantify m...
It is very useful as you can get rid off intramolecular interactions that NCIPlot is unable to carry out.
Within the software you can carry out an atomic decomposition at the quantum-level of theory, even though the paper, at this time, was only reserved for promolecular densities:
Article Atomic Decomposition Scheme of Noncovalent Interactions Appl...
IGMPlot is also able to perform the IBSI (intrinsic bond strength index) calculation:
Article A New Way for Probing Bond Strength
And recently, an AIM analysis has been added as a routine in the program to characterize the molecular interactions.
With the help of other softwares you can also do an energy decomposition analysis of the interactions for example with EDA-NOCV implemented in the ORCA program. You could also consider a Symmetry-Adapted Perturbation Theory (SAPT) available in Psi-4 program to access electrostatic, dispersion and polarization energy of interaction with also an estimation of the Pauli (repulsion) energy. Both ORCA and PSI-4 are free. I know that also Multiwfn is able to carry out an energy decomposition analysis if you are interested in.
If your transition state concerns one molecule (cyclization process etc ...) NBO 7.0 program is able to perform a second order perturbative analysis to quantify your interactions. Unfortunately the software is not free. NBO is also able to perform a natural energy decomposition analysis when used with GAMESS (free). Nevertheless, I heard that Janpa project (free) could perform the first analysis I decribed for NBO.
Hope my answer could help you!
Thank you, Corentin Lefebvre , for sharing excellent techniques to quantify the interactions.
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