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Issue 28, 2018
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The interplay of non-covalent interactions determining the antiparallel conformation of (isocyanide)gold(I) dimers

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Abstract

A combined structural and computational analysis of the interaction topology of (isocyanide)gold(I) dimers in the solid state is presented here. After a survey of the Cambridge Structural Database, we have found that, whenever possible, an antiparallel conformation is preferred. An NBO analysis has disclosed the interplay of ligand⋯ligand and ligand⋯gold interactions that accompany the aurophilic contact. We have extended the NBO study to the Au⋯Au interaction in order to try to rationalize it in terms of localized orbitals. The molecular electrostatic potential of the molecules involved has also been mapped. Finally, the destabilization associated with the loss of the antiparallel conformation in the dimer has been analysed by means of long-range dispersion-corrected DFT calculations.

Graphical abstract: The interplay of non-covalent interactions determining the antiparallel conformation of (isocyanide)gold(i) dimers

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Publication details

The article was received on 17 Apr 2018, accepted on 21 May 2018 and first published on 11 Jun 2018


Article type: Paper
DOI: 10.1039/C8CE00616D
Citation: CrystEngComm, 2018,20, 3987-3993
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    The interplay of non-covalent interactions determining the antiparallel conformation of (isocyanide)gold(I) dimers

    J. Echeverría, CrystEngComm, 2018, 20, 3987
    DOI: 10.1039/C8CE00616D

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