The stability of covalent dative bond significantly increases with increasing solvent polarity

Rabindranath Lo, Debashree Manna, Maximilián Lamanec, Martin Dračínský, Petr Bouř, Tao Wu, Guillaume Bastien, Jiří Kaleta, Vijay Madhav Miriyala, Vladimír Špirko, Anna Mašínová, Dana Nachtigallová () and Pavel Hobza ()
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Rabindranath Lo: Czech Academy of Sciences
Debashree Manna: Czech Academy of Sciences
Maximilián Lamanec: Czech Academy of Sciences
Martin Dračínský: Czech Academy of Sciences
Petr Bouř: Czech Academy of Sciences
Tao Wu: Czech Academy of Sciences
Guillaume Bastien: Czech Academy of Sciences
Jiří Kaleta: Czech Academy of Sciences
Vijay Madhav Miriyala: Czech Academy of Sciences
Vladimír Špirko: Czech Academy of Sciences
Anna Mašínová: Czech Academy of Sciences
Dana Nachtigallová: Czech Academy of Sciences
Pavel Hobza: Czech Academy of Sciences

Nature Communications, 2022, vol. 13, issue 1, 1-7

Abstract: Abstract It is generally expected that a solvent has only marginal effect on the stability of a covalent bond. In this work, we present a combined computational and experimental study showing a surprising stabilization of the covalent/dative bond in Me3NBH3 complex with increasing solvent polarity. The results show that for a given complex, its stability correlates with the strength of the bond. Notably, the trends in calculated changes of binding (free) energies, observed with increasing solvent polarity, match the differences in the solvation energies (ΔEsolv) of the complex and isolated fragments. Furthermore, the studies performed on the set of the dative complexes, with different atoms involved in the bond, show a linear correlation between the changes of binding free energies and ΔEsolv. The observed data indicate that the ionic part of the combined ionic-covalent character of the bond is responsible for the stabilizing effects of solvents.

Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-29806-3

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DOI: 10.1038/s41467-022-29806-3

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