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Updated: Jan 20, 2026
The Quantum-Mechanical Model of an Atom
Quantum approach to the mechanism of monothiopyrophosphate isomerization
1Faculty of Pharmacy, Medical University of Lublin, Chodzki 4a, 20-093, Lublin, Poland.
Abstract:
Due to its importance in chemistry and biology, mechanisms of reactions involving phosphates are of central interest. However, only recently, quantum-chemical modeling of these reactions has become possible. With the advent of DFT calculations on phosphate-containing molecules, we have, therefore, investigated theoretically the mechanism of thiol-thione isomerization of a monothiopyrophosphate, which has been for a long time a subject of controversy. The calculations indicate that the reaction proceeds via concerted intramolecular mechanisms.
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