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Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective

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Abstract

In this work the nature of the three-center two-electron (3c2e) chemical bonds in the diborane (6) molecule and the octahydrotriborate anion (B3H8−) is investigated by the Generalized Product Function Energy Partitioning (GPF-EP) method using modern valence bond wave functions. The Interference Energy Analysis shows that 3c2e bonds have the same features of a 2c2e bond: interference dominates the energetic balance for the formation of the bond and the kinetic energy drop is responsible for its stabilization. Also, 3c2e are generally way more energetic than a 2c2e analogous one, because interference can occur in three different ways (multiple interference effect), rather than just in one as for the two-center bonds. Furthermore, with the GPF-EP method one could establish a more rigorous way for discussing the idea of a “supported” bond in the diborane (6) molecule.

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The data sets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors acknowledge Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) (Grant No. 305656/2014-7), Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ) (Grant No. E-26/202.939/2017) for financial support, and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) (Grant No. Finance Code 001) for the PhD scholarship.

Funding

This study was financed in part by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior—Brasil (CAPES)—Finance Code 001.

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  1. Instituto de Química, Universidade Federal do Rio de Janeiro, Cidade Universitária, CT Bloco A Sala 412, Rio De Janeiro, RJ, 21941-909, Brazil

    David Wilian Oliveira de Sousa & Marco Antonio Chaer Nascimento

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  1. David Wilian Oliveira de Sousa
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Correspondence to Marco Antonio Chaer Nascimento.

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de Sousa, D.W.O., Nascimento, M.A.C. Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective. Theor Chem Acc 139, 140 (2020). https://doi.org/10.1007/s00214-020-02654-4

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