Stability and quantum tunnelling in the intramolecular proton transfer of molybdic acid.

Authors

Juan Julian Santoyo-Flores, Yeshayahu Ben-Eliyahu, Sebastian Kozuch

Published in

Dalton transactions (Cambridge, England : 2003). Oct 21, 2026. Epub Oct 21, 2026.

Abstract

We explored with computational means the stability and interconversion kinetics of several possible molybdenum complexes in neutral or slightly acidic media, including, among others, [MoO(OH)₄(H₂O)], [MoO₂(OH)₂(H₂O)₂], [MoO(OH)₄], and [MoO₃(H₂O)]. These complexes are related through three kinds of intramolecular proton-transfer reactions, allowing one complex to convert to another. In particular, we analysed the role of quantum tunnelling at low and high temperatures, with and without an explicit water molecule catalysing the reactions through a Grotthuss type of proton shuttle mechanism. We identified [MoO₂(OH)₂(H₂O)₂], compound 4, as the most stable structure, in line with previous studies. At room temperature all the interconversions are fast, allowing the system to readily reach compound 4 from every other possible complex; under these conditions, thermally activated tunnelling is a measurable but small factor. However, our results indicate that at low temperatures tunnelling is the only plausible mechanism for the reaction, permitting fast rearrangements to reach compound 4 even in the absence of enough thermal energy to overcome the barriers.

PMID:
42902917
Bibliographic data and abstract were imported from PubMed on 22 Oct 2026.

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