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Here, three different binuclear metal centers were studied: di\u2010Cd<jats:sup>II<\/jats:sup>, di\u2010Mn<jats:sup>II<\/jats:sup> and Zn<jats:sup>II<\/jats:sup>\u2013Fe<jats:sup>II<\/jats:sup>. This enzyme uses these metal centers for hydrolyzing trimethyl\u2010 and dimethyl\u2010phosphates. Both mechanisms were studied at DFT level of theory using a cluster model approach. The ground spin state was determined for each enzyme. The outcomes confirmed that the hydrolysis of phosphotriester is faster than that of phosphodiester and in some case the phosphodiesterase reaction does not occur. The computed activation energies are in agreement with previous experimental results for phosphotriesterase enzymes.<\/jats:p>","DOI":"10.1002\/chem.201702379","type":"journal-article","created":{"date-parts":[[2017,6,29]],"date-time":"2017-06-29T08:14:36Z","timestamp":1498724076000},"page":"13742-13753","source":"Crossref","is-referenced-by-count":8,"title":["Trimethylphosphate and Dimethylphosphate Hydrolysis by Binuclear Cd<sup>II<\/sup>, Mn<sup>II<\/sup>, and Zn<sup>II<\/sup>\u2013Fe<sup>II<\/sup> Promiscuous Organophosphate\u2010Degrading Enzyme: Reaction Mechanisms"],"prefix":"10.1002","volume":"23","author":[{"given":"Gaspar","family":"Pinto","sequence":"first","affiliation":[{"name":"Department Of Chemistry and Chemical Technologies University of Calabria  Via P. 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