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

The result's identifiers

  • Result code in 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>

  • Alternative codes found

    RIV/00216208:11310/18:10374842

  • Result on the web

    <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>

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/GA17-24155S" target="_blank" >GA17-24155S: Exploring Conformational Space of Short Peptides by Advanced Quantum Chemical and Solvation Methods: A Key to Understand Protein Structures?</a><br>

  • Continuities

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

Others

  • Publication year

    2018

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of the American Chemical Society

  • ISSN

    0002-7863

  • e-ISSN

  • Volume of the periodical

    140

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    2316-2325

  • UT code for WoS article

    000425475300050

  • EID of the result in the Scopus database

    2-s2.0-85041994840