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Issue 31, 2011
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The boron–boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding

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Abstract

An ab initio study of an isomer of diborane(4) [B2H4] has been carried out at MP2/aug-cc-pVTZ to investigate the ground-state properties of this unusual molecule, a derivative of which has been described in the recent literature. The geometric, electronic and orbital characteristics of B2H4(4) have been analyzed using AIM, NBO, and ELF methodologies. A region with a high concentration of electron density is located near and along the B–B bond, on the opposite side of this bond relative to the bridging H atoms. This site serves as an electron-donor site to electrophiles, resulting in hydrogen-bonded complexes of B2H4 with proton donors HF, HNC, HCl, HCN, and HCCH, and a van der Waals complex with H2. These complexes have C2v symmetry and stabilization energies that vary from 2 to 27 kJ mol−1. The SAPT2 energy decomposition analysis shows that the relative importance of the various terms that contribute to the interaction energy depends on the strength of the interaction.

Graphical abstract: The boron–boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding

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Publication details

The article was received on 01 Mar 2011, accepted on 02 Jun 2011 and first published on 23 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20560A
Citation: Phys. Chem. Chem. Phys., 2011,13, 14026-14032
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    The boron–boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding

    I. Alkorta, I. Soteras, J. Elguero and J. E. Del Bene, Phys. Chem. Chem. Phys., 2011, 13, 14026
    DOI: 10.1039/C1CP20560A

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