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

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Abstract

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−1. 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.

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Acknowledgments

The authors would like to thank the CTI (CSIC) for their continued computational support.

Funding

We are grateful to the Spanish MICINN for the financial support through project CTQ2018-094644-B-C22 and to the Comunidad de Madrid (P2018/EMT-4329 AIRTEC-CM).

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Authors and Affiliations

  1. Instituto de Quimica Médica (CSIC), Juan de la Cierva, 3, E-28006, Madrid, Spain

    Ibon Alkorta & José Elguero

  2. Instituto de Química-Física Rocasolano (CSIC), Serrano, 119, E-28006, Madrid, Spain

    Josep M. Oliva-Enrich

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  1. Ibon Alkorta
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Correspondence to Ibon Alkorta.

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Alkorta, I., Elguero, J. & Oliva-Enrich, J.M. Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain. Struct Chem 31, 1273–1279 (2020). https://doi.org/10.1007/s11224-020-01556-2

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