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One archetypal molecular model of phosphoesters is para\u2010nitrophenylphosphate (pNPP). It has been shown previously that the presence of molecular metal oxide [Mo\n                    <jats:sub>7<\/jats:sub>\n                    O\n                    <jats:sub>24<\/jats:sub>\n                    ]\n                    <jats:sup>6\u2212<\/jats:sup>\n                    may catalyse the hydrolysis of pNPP through the partial decomposition of polyoxomolybdate framework resulting in a [(PO\n                    <jats:sub>4<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    Mo\n                    <jats:sub>5<\/jats:sub>\n                    O\n                    <jats:sub>15<\/jats:sub>\n                    ]\n                    <jats:sup>6\u2212<\/jats:sup>\n                    product. Real\u2010time monitoring of the catalytic system using electrospray ionisation mass spectrometry (ESI\u2010MS) provided a glance into the species present in the reaction mixture and identification of potential catalytic candidates. Following up on the obtained spectrometric data, Density Functional Theory (DFT) calculations were carried out to characterise the hypothetical intermediate [Mo\n                    <jats:sub>5<\/jats:sub>\n                    O\n                    <jats:sub>15<\/jats:sub>\n                    (pNPP)\n                    <jats:sub>2<\/jats:sub>\n                    (H\n                    <jats:sub>2<\/jats:sub>\n                    O)\n                    <jats:sub>6<\/jats:sub>\n                    ]\n                    <jats:sup>6\u2212<\/jats:sup>\n                    that would be required to form under the hypothesised transformation. Surprisingly, our results point to the dimeric [Mo\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>8<\/jats:sub>\n                    ]\n                    <jats:sup>4\u2212<\/jats:sup>\n                    anion resulting from the decomposition of [Mo\n                    <jats:sub>7<\/jats:sub>\n                    O\n                    <jats:sub>24<\/jats:sub>\n                    ]\n                    <jats:sup>6\u2212<\/jats:sup>\n                    as the active catalytic species involved in the hydrolysis of pNPP rather than the originally assumed {Mo\n                    <jats:sub>5<\/jats:sub>\n                    O\n                    <jats:sub>15<\/jats:sub>\n                    } species. A similar study was carried out involving the same species but substituting Mo by W. The mechanism involving W species showed a higher barrier and less stable products in agreement with the non\u2010catalytic effect found in experimental results.\n                  <\/jats:p>","DOI":"10.1002\/chem.202004989","type":"journal-article","created":{"date-parts":[[2021,4,22]],"date-time":"2021-04-22T14:06:10Z","timestamp":1619100370000},"page":"8977-8984","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Probing the Catalytically Active Species in POM\u2010Catalysed DNA\u2010Model Hydrolysis**"],"prefix":"10.1002","volume":"27","author":[{"given":"Frederico F.","family":"Martins","sequence":"first","affiliation":[{"name":"BioISI \u2013 Biosystems and Integrative Sciences Institute Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias Universidade de Lisboa  8.5.53\u2005C8 bdg, Campo Grande 1749-016 Lisboa Portugal"}]},{"given":"\u00c1ngel","family":"S\u00e1nchez\u2010Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"BioISI \u2013 Biosystems and Integrative Sciences Institute Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias Universidade de Lisboa  8.5.53\u2005C8 bdg, Campo Grande 1749-016 Lisboa Portugal"}]},{"given":"Jose","family":"Lanuza","sequence":"additional","affiliation":[{"name":"Polimero eta Material Aurreratuak: Fisika Kimika eta Teknologia Saila, Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV\/EHU)  Paseo Manuel de Lardizabal 3 20018 Donostia-San Sebasti\u00e1n Spain"},{"name":"Donostia International Physics Center (DIPC)  Paseo Manuel de Lardizabal 4 20018 Donostia-San Sebasti\u00e1n Spain"}]},{"given":"Haralampos N.","family":"Miras","sequence":"additional","affiliation":[{"name":"School of Chemistry University of Glasgow Joseph Black Building  Glasgow G12 8QQ UK"}]},{"given":"Xabier","family":"Lopez","sequence":"additional","affiliation":[{"name":"Polimero eta Material Aurreratuak: Fisika Kimika eta Teknologia Saila, Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV\/EHU)  Paseo Manuel de Lardizabal 3 20018 Donostia-San Sebasti\u00e1n Spain"},{"name":"Donostia International Physics Center (DIPC)  Paseo Manuel de Lardizabal 4 20018 Donostia-San Sebasti\u00e1n Spain"}]},{"given":"Nuno A.","family":"Bandeira","sequence":"additional","affiliation":[{"name":"BioISI \u2013 Biosystems and Integrative Sciences Institute Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias Universidade de Lisboa  8.5.53\u2005C8 bdg, Campo Grande 1749-016 Lisboa Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7161-980X","authenticated-orcid":false,"given":"Adri\u00e0","family":"Gil","sequence":"additional","affiliation":[{"name":"BioISI \u2013 Biosystems and Integrative Sciences Institute Departamento de Qu\u00edmica e Bioqu\u00edmica Faculdade de Ci\u00eancias Universidade de Lisboa  8.5.53\u2005C8 bdg, Campo Grande 1749-016 Lisboa Portugal"},{"name":"CIC nanoGUNE BRTA  Tolosa Hiribidea 76 20018 Donostia - San Sebastian Euskadi Spain"}]}],"member":"311","published-online":{"date-parts":[[2021,6]]},"reference":[{"key":"e_1_2_7_1_1","first-page":"9","volume":"298","author":"Gouzerh P.","year":"2006","journal-title":"L'Act. 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