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Quantifying the Orbital Contribution in the “Spodium Bond” via Natural Orbital for Chemical Valence-Charge Displacement Analysis

preprint
revised on 10.09.2020 and posted on 10.09.2020 by Gianluca Ciancaleoni, Luca Rocchigiani

The term “spodium bond” (SpB) has been recently proposed for the non-coordinative interaction between a polarised group 12 metal and a mild Lewis base. In most of the systems showing short metal-donor distances, however, SpB coexists with other weak interactions, including hydrogen and halogen bonding. Here we show their mutual importance can be probed by dissecting the orbital component of the interaction through the Natural Orbital for Chemical Valence-Charge Displacement analysis. NOCV-CD gives us straightforward snapshots of relative energies and electrons involved, either for model and “real” adducts, allowing us to demonstrate the lack of a direct correlation between a favourable metal-base distance and the presence of an orbital contribution for the SpB.

Funding

PRA_2018_36 grant (University of Pisa)

History

Email Address of Submitting Author

gianluca.ciancaleoni@unipi.it

Institution

Università di Pisa

Country

Italia

ORCID For Submitting Author

0000-0001-5113-2351

Declaration of Conflict of Interest

There are no conflicts to declare.

Version Notes

version 1.0

Exports