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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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Article information


Submitted
17 Apr 2018
Accepted
21 May 2018
First published
11 Jun 2018

CrystEngComm, 2018,20, 3987-3993
Article type
Paper

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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