Aurophilic Interactions in [(L)AuCl](center dot center dot center dot)[(L ')AuCl] Dimers: Calibration by Experiment and Theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39913261" target="_blank" >RIV/00216275:25310/18:39913261 - isvavai.cz</a>
Result on the web
<a href="http://10.1021/jacs.7b12509" target="_blank" >http://10.1021/jacs.7b12509</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.7b12509" target="_blank" >10.1021/jacs.7b12509</a>

Result language
angličtina
Original language name
Aurophilic Interactions in [(L)AuCl](center dot center dot center dot)[(L ')AuCl] Dimers: Calibration by Experiment and Theory
Original language description
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](+)(center dot center dot center dot)[(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](center dot center dot center dot)[(L')AuCl] dimers. The overall attractive interactions between monomeric units are in the order of 100165 kJ mol1 in the charged dimers and of 70-105 kJ mol(-1) in the corresponding neutral dimers. In the neutral dimers, pure aurophilic interactions account for 25-30 kJ mol(-1), the dipoledipole interactions for 30-45 kJ mol(-1), and the L center dot center dot center dot 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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/GA17-10377S" target="_blank" >GA17-10377S: Multideprotonable, ambiphilic and hybrid ligands with appropriate shape and electron pool for formation of oligometallic complexes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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