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Updated: Jun 4, 2025

Synthesis and Characterization of Amphiphilic Gold Nanoparticles
Published on: July 2, 2019
The Noncovalent Interaction in Dinuclear Bridged Gold(I) Complexes: A Theoretical Study
Dina Lara1, Néstor Gutiérrez-Sánchez2, Sebastián Miranda-Rojas2,3
1Facultad de Ciencias, Departamento de Químicas, Universidad de Chile, Casilla 653, Santiago 1025000, Chile.
This study reveals that dispersive interactions stabilize gold-aryl complexes. These noncovalent forces, involving gold-gold and aryl-aryl stacking, are key to the structures
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Supramolecular Chemistry
Background:
- Gold complexes exhibit unique interactions.
- Aryl-aryl stacking is crucial in supramolecular chemistry.
Purpose of the Study:
- Investigate the cooperative forces between gold atoms and aryl-aryl stacking.
- Model dpm(AuR)2 complexes to understand their stability.
Main Methods:
- Computational modeling using MP2, CCSD(T), and DFT-D3(BJ) levels.
- Analysis of Wiberg indices, NBO, NCI, and QTAIM.
Main Results:
- Identified noncovalent interactions in Au-Au and aryl-aryl stacking.
- Dispersive interactions were found to be the primary stabilizing force.
- Calculated absorption spectra matched experimental data.
Conclusions:
- Dispersive interactions significantly contribute to the stability of gold-aryl complexes.
- Orbital delocalization between gold and vertex atoms is observed post-transition.
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