Aurophilic Interactions in [(L)AuCl](center dot center dot center dot)[(L ')AuCl] Dimers: Calibration by Experiment and Theory
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Aurophilic Interactions in [(L)AuCl](center dot center dot center dot)[(L ')AuCl] Dimers: Calibration by Experiment and Theory
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Aurophilic Interactions in [(L)AuCl](center dot center dot center dot)[(L ')AuCl] Dimers: Calibration by Experiment and Theory
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10402 - Inorganic and nuclear chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-10377S" target="_blank" >GA17-10377S: Multideprotonovatelné, ambifilické a hybridní ligandy s uspořádáním vhodným pro tvorbu oligometalických komplexů kovů</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2018
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of the American chemical society
ISSN
0002-7863
e-ISSN
—
Svazek periodika
140
Číslo periodika v rámci svazku
6
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
10
Strana od-do
2316-2325
Kód UT WoS článku
000425475300050
EID výsledku v databázi Scopus
2-s2.0-85041994840