Back to Search
Start Over
Aurophilic Interactions in [(L)AuCl]...[(L')AuCl] Dimers: Calibration by Experiment and Theory.
- Source :
-
Journal of the American Chemical Society . 2/14/2018, Vol. 140 Issue 6, p2316-2325. 10p. - Publication Year :
- 2018
-
Abstract
- Attractive metallophilic (aurophilic, argentophilic, cuprophilic, etc.) interactions play an important role in arrangement and stabilization of oligonuclear metal ion complexes. We report a combined experimental and theoretical assessment of aurophilic interactions in closed-shell gold(I) dimers. The experimental binding energies were obtained for charged [(LH)AuCl]+ [(L')AuCl] dimers (L is either a phosphine or an N-heterocyclic carbene ligand) in the gas phase. These energies served for benchmarking of correlated quantum chemical calculations (CCSD(T)-calibrated SCS-MP2/CBS method) that were then applied to neutral [(L)AuCl] [(L')AuCl] dimers. The overall attractive interactions between monomeric units are in the order of 100- 165 kJ mol[sup -1] in the charged dimers and of 70-105 kJ mol[sup -1] in the corresponding neutral dimers. In the neutral dimers, pure aurophilic interactions account for 25-30 kJ mol-1, the dipole-dipole interactions for 30-45 kJ mol-1, and the L ;L' "inter-ligand" dispersion interactions for 5-25 kJ mol-1. Energy of the aurophilic interactions is thus comparable or even larger than that of strong hydrogen bonds. [ABSTRACT FROM AUTHOR]
- Subjects :
- *METAL ions
*DIMERS spectra
*GAS phase reactions
*PHOSPHINE
*HYDROGEN bonding
Subjects
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 140
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 128050523
- Full Text :
- https://doi.org/10.1021/jacs.7b12509