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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00489622" target="_blank" >RIV/61388963:_____/18:00489622 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/18:10374842

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jacs.7b12509" target="_blank" >http://dx.doi.org/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>

Jazyk výsledku

angličtina

Název v původním jazyce

Aurophilic Interactions in [(L)AuCl]···[(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](+)···[(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 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···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]···[(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](+)···[(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 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···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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-24155S" target="_blank" >GA17-24155S: Mapování konformačního prostoru krátkých peptidů pokročilými kvantově-chemickými a solvatačními metodami: klíč k pochopení struktury proteinů?</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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