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Issue 36, 2014
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The stability of η2-H2 borane complexes – a theoretical investigation

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Abstract

Non-metallic η2-H2 complexes are extremely rare; moreover in the case of boranes (with the exception of the BH5 molecule) the existence of such structures was only indicated by computational studies. In a recent paper we have demonstrated that external electron donor groups can stabilize the η2-H2 complexes, similar to the backdonation in the case of transition metals. In this paper we present evidence of a new stabilizing effect: electron donation from the B–R bonds to the H2 σ* orbital. The stability and electronic structure of several mono-, di-, and trisubstituted borane-H2 complexes were investigated by ab initio calculations. SiR3 groups were found to facilitate the σ(B–R)→σ*(H–H) interaction, increasing the stability of the η2 complexes. Furthermore in the case of tris(trimethyl)silylborane, the exceptional stability of a novel neutral pentavalent borane structure is shown.

Graphical abstract: The stability of η2-H2 borane complexes – a theoretical investigation

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Publication details

The article was received on 03 Jan 2014, accepted on 12 Jul 2014 and first published on 05 Aug 2014


Article type: Paper
DOI: 10.1039/C4DT00019F
Citation: Dalton Trans., 2014,43, 13571-13577
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    The stability of η2-H2 borane complexes – a theoretical investigation

    L. Könczöl, G. Turczel, T. Szpisjak and D. Szieberth, Dalton Trans., 2014, 43, 13571
    DOI: 10.1039/C4DT00019F

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