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High\u2010level G4 calculations show that [BH\n                    <jats:sub>2<\/jats:sub>\n                    \u2010(\u03b7\n                    <jats:sub>1<\/jats:sub>\n                    \u2010N\u2010base)]\n                    <jats:sub>2<\/jats:sub>\n                    species can have proton affinities (PAs) larger than that of 1,8\u2010bis(dimethylamino)naphthalene by as much as 24 orders of magnitude in the equilibrium constant, depending on the N\u2010base selected. Trends in basicity in complexes with a pair of nitrogenous bases are different from those with only one, due to critical structural changes during protonation. The PAs in complexes joining two different N\u2010bases are very close to the average of those of the corresponding symmetric complexes, allowing a straightforward tuning of the basicity enhancement through the appropriate selection of the N\u2010bases. The dissociation enthalpies have been analyzed in relation to the topological features of the B\uf8ffB bond, finding that values can be rationalized based on the distortion of the fragments involved in bond cleavage.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70498","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T06:33:02Z","timestamp":1789453982000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Breaking the Ceiling of Boron\u2010Boron Bonds: Understanding and Fine\u2010Tuning Basicity in Diborane(4) Complexes"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0854-585X","authenticated-orcid":false,"given":"Manuel","family":"Y\u00e1\u00f1ez","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica, Facultad de Ciencias Universidad Aut\u00f3noma de Madrid, Campus de Excelencia UAM\u2010CSIC  Madrid Spain"},{"name":"Institute for Advanced Research in Chemical Sciences (IAdChem), Facultad de Ciencias Universidad Aut\u00f3noma de Madrid, Campus de Excelencia UAM\u2010CSIC  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2596-5987","authenticated-orcid":false,"given":"Otilia","family":"M\u00f3","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Facultad de Ciencias Universidad Aut\u00f3noma de Madrid, Campus de Excelencia UAM\u2010CSIC  Madrid Spain"},{"name":"Institute for Advanced Research in Chemical Sciences (IAdChem), Facultad de Ciencias Universidad Aut\u00f3noma de Madrid, Campus de Excelencia UAM\u2010CSIC  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9499-0900","authenticated-orcid":false,"given":"M. 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