2024-03-28T22:07:07Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2161522021-10-27T11:57:23Zcom_10261_34com_10261_5com_10261_81col_10261_287col_10261_334
Alkorta, Ibon
Elguero, José
Oliva, José M.
2020-07-07T11:20:40Z
2020-07-07T11:20:40Z
2020
Structural Chemistry (2020)
http://hdl.handle.net/10261/216152
10.1007/s11224-020-01556-2
http://dx.doi.org/10.13039/100012818
The 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.
closedAccess
Ab initio calculations
Hydrogen storage
Molecular strain
Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain
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