Journal
ORGANOMETALLICS
Volume 33, Issue 19, Pages 5101-5110Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om4007505
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Funding
- National Natural Science Foundation of China [21463023]
- QingLan Talent Engineering Funds of Tianshui Normal University
- Foundation of Key Laboratory for New Molecule Design and Function of Gansu Universities
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The bonding nature of CF3AuCO and its clusters [CF3AuCO](n) (n = 24) ( Angew. Chem., Int. Ed. 2011, 50, 6571) have been theoretically investigated with density functional theory (B3LYP, B3LYP-D3, M06-2X, M06-2X-D3, M05-2X, M06L, B3PW91), the HartreeFock method (HF), second-order MollerPlesset perturbation theory (MP2), and the coupled cluster method with perturbative triplets (CCSD(T)) using a series of basis sets. For comparison, larger complexes that have been studied experimentally, [Mes(3)PAuCO](+) and [SIDippAuCO](+), were also computed. Various ligands as well as their gold clusters [RAuL](2-4) (R = OB, Br, Cl, CH3, HCC; L = CO, N-2, OB) were also investigated. The AuCO bonds consist of electrostatic attraction, AuCO donation, and Au (R) CO pi-back-bonding components. The LMOEDA results show that the major contributors of RAuL are found to be electrostatic, which linearly correlates with the interaction energy. Electrostatic stabilization is mainly responsible for aurophilic interactions in the formation of CF3AuCO clusters.
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