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Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain

AuthorsAlkorta, Ibon ; Elguero, José ; Oliva, José M.
KeywordsAb initio calculations
Hydrogen storage
Molecular strain
Issue Date2020
CitationStructural Chemistry (2020)
AbstractThe 1:1 complexes of neutral derivatives of borabicyclo[2.2.2] and borabicyclo[3.3.3] with dihydrogen have been studied by means of MP2 computational methods. In all cases, an interaction between the boron atom and the σ bond of dihydrogen is observed. The chemical environment of the boron atom plays an important role in the observed intermolecular distance and binding energies. Very short intermolecular distances (B-H distances shorter than 1.5 Å) are obtained for several cases and binding energies up to − 97 kJ mol. The importance of strain has been confirmed with analogous non-cyclic systems that have been distorted to increase the non-planarity of the boron atom.
Publisher version (URL)http://dx.doi.org/10.1007/s11224-020-01556-2
Identifiersdoi: 10.1007/s11224-020-01556-2
issn: 1040-0400
e-issn: 1572-9001
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