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Issue 20, 2018
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On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

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Abstract

Topological analysis of the Electron Localization Function (ELF) has been applied to study the nature of the boron–copper bonds in the BCu molecule and a series of 18 organoboron compounds with bond lengths between 1.994 and 2.671 Å. The three-center and two-center covalent bonds have been found through localisation of the V(B,Cu,A), A = Mn, Cu, B, H and C, and V(B,Cu) attractors with the basin populations from 1.49 to 3.13e and from 2.49 to 2.99e, respectively. For ropt(B,Cu) > 2.5 Å, B⋯Cu interactions, characterised by very small basin populations, between 0.12 and 0.49e have been observed. Topological analysis of ELF has not proven the existence of a triple B[triple bond, length as m-dash]Cu bond.

Graphical abstract: On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

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Publication details

The article was received on 14 Jul 2018, accepted on 14 Sep 2018 and first published on 27 Sep 2018


Article type: Paper
DOI: 10.1039/C8NJ03516D
Citation: New J. Chem., 2018,42, 17096-17114
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    On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

    G. Mierzwa, A. J. Gordon and S. Berski, New J. Chem., 2018, 42, 17096
    DOI: 10.1039/C8NJ03516D

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