NBO analysis of a donor-acceptor interaction not showing any NBO associated with that particular interaction. Although there are no NBOs associated with the interaction we are interested in, is it still something else useful we may deduct from it. We are not interested in NBO charges.
Dear Yasir Altaf ,
From NBO output you can obtain the valence electron configuration of atoms, and also occupancy, energy and hybridization of each natural bond orbital.
Please refer to our recent paper: Article Heteroleptic cobalt(II) complex with nitrogen-rich macrocycl...
Regards,
Natural Bond Orbital (NBO) PopulationAnalysisof1-Azanapthalene-8-ol
Dear Yasir,
Although the CT you expected was not found among 2nd order interactions indoor model compounds, NBA is still useful to investigate - among the others - the bond orders (Wiberg bond indexes) and the degree of aromaticity of all or part of your compound. In addition, NBOs provide an alternative MO description of the electronic structure, more closely related to Lewis formulas.
The NBO manual is highly instructive and you can find it on line: https://nbo6.chem.wisc.edu/nboman.pdf
All the best,
M.
Thanks all for your answers. Prof Massimiliano Arca , do you advise NBO-based MO description is more reliable than based on the simple population analysis?
Dear Yasir,
Not necessarily more reliable, just different. NBOs are a set of bonding MOs localized so to display the maximum electron density. They are easily related with Lewis structures and are therefore useful when a QM link to Lewis structures is needed. This is the reason why the NBO view is adopted when inter- or intramolecular CTs are investigated. In addition, NPA provides a reliable tool to get atomic (natural) charges and bond orders (keyword BNDIDX in the NBO section).
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