{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,6,13]],"date-time":"2024-06-13T00:20:31Z","timestamp":1718238031085},"reference-count":82,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2024,4,3]],"date-time":"2024-04-03T00:00:00Z","timestamp":1712102400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,7,30]]},"abstract":"Abstract<\/jats:title>We have reported in the last years the strong effect that Be\u2010 and Mg\u2010containing Lewis acids have on the intrinsic properties of typical bases, which become acids upon complexation. In an effort to investigate these changes when the Be and Mg derivatives form clusters of increasing size, we have examined the behavior of the (MX2<\/jats:sub>)n<\/jats:italic><\/jats:sub> (M\u2009=\u2009Be, Mg; X\u2009=\u2009H, F; n<\/jats:italic>\u2009=\u20091, 2, 3) clusters when they interact with ammonia, methanimine, hydrogen cyanide and pyridine, and with their corresponding deprotonated forms. The complexes obtained at the M06\u20102X\/aug\u2010cc\u2010pVTZ level were analyzed using the MBIE energy decomposition formalism, in parallel with QTAIM, ELF, NCIPLOT and AdNDP analyses of their electron density. For n<\/jats:italic>\u2009=\u20091 the interaction enthalpy for the different families of monomers, Be (Mg) hydrides and Be (Mg) fluorides, follows the same trend as the intrinsic basicity of the base that interacts with them. This interaction is greatly reinforced after the deprotonation of the base, resulting in a significant enhancement of the intrinsic acidity of the corresponding MX2<\/jats:sub>\u2013Base complex. For (MX2<\/jats:sub>)2<\/jats:sub> clusters a further reinforcement of the interaction with the base is observed, this reinforcement being again larger for the deprotonated complexes. However, the concomitant increase of their intrinsic acidity is one order of magnitude larger for hydrides than for fluorides. Unexpectedly, the cyclic conformers (MX2<\/jats:sub>)3<\/jats:sub>, which are more unstable than the linear ones, become the global minima after association with the base and the same is true for the deprotonated complex. Accordingly, a further increase of the intrinsic acidity of the (MX2<\/jats:sub>)3<\/jats:sub>\u2013Base complexes with respect to the (MX2<\/jats:sub>)2<\/jats:sub>\u2013Base ones is observed. This effect is maximum for (MgF2<\/jats:sub>)3<\/jats:sub> clusters, to the point that the (MgF2<\/jats:sub>)3<\/jats:sub>\u2013Base complexes become more acidic than nitric acid, the extreme case being the cluster (MgF2<\/jats:sub>)3<\/jats:sub>\u2013NCH, whose acidity is higher than that of perchloric acid.<\/jats:p>","DOI":"10.1002\/jcc.27356","type":"journal-article","created":{"date-parts":[[2024,4,3]],"date-time":"2024-04-03T11:00:27Z","timestamp":1712142027000},"page":"1702-1715","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Discovering trends in the Lewis acidity of beryllium and magnesium hydrides and fluorides with increasing clusters size"],"prefix":"10.1002","volume":"45","author":[{"given":"Otilia","family":"M\u00f3","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica, M\u00f3dulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem) Universidad Aut\u00f3noma de Madrid Madrid Spain"}]},{"given":"M. Merced","family":"Montero\u2010Campillo","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, M\u00f3dulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem) Universidad Aut\u00f3noma de Madrid Madrid Spain"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-0854-585X","authenticated-orcid":false,"given":"Manuel","family":"Y\u00e1\u00f1ez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, M\u00f3dulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem) Universidad Aut\u00f3noma de Madrid Madrid Spain"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-6876-6211","authenticated-orcid":false,"given":"Ibon","family":"Alkorta","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica M\u00e9dica IQM\u2010CSIC Madrid Spain"}]},{"given":"Jos\u00e9","family":"Elguero","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica M\u00e9dica IQM\u2010CSIC Madrid Spain"}]}],"member":"311","published-online":{"date-parts":[[2024,4,3]]},"reference":[{"key":"e_1_2_7_2_1","volume":"88","author":"Wang X. 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