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- W4319461206 endingPage "7647" @default.
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- W4319461206 abstract "Complexes with closed-shell (d10-d10) interactions have been studied for their interesting luminescence properties in organic light-emitting diode (OLED) devices. The present computational study aims at understanding the chemical bonding/interactions in a series of molecules with unusually short metal-metal bond distances between monovalent coinage-metal (d10-d10) centres. The investigated molecules include pentanuclear complexes with M or M' = Cu(I), Ag(I), or Au(I) and Mes = 2,4,6-Me3C6H2. In such complexes, the M-M' distances are up to 50-100 pm shorter than typical metallophilic bonds in homometallic analogues. Characterization and analysis of the chemical bond strength was performed using ab initio methods, density functional theory methods including a semi-empirical treatment of dispersion interactions (DFT-D3) and semi-empirical calculations at the extended Hückel theory (EHT) level. Population analysis suggests that hybridization occurs by mixing the (n + 1)s and (n + 1)p orbitals of M with the (nd) orbitals of M'. The orbital mixing plays a pivotal role in the polydentated polar-covalency/dative M-M' bonds that distinguish this bonding from the weaker metallophilic interactions." @default.
- W4319461206 created "2023-02-09" @default.
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- W4319461206 creator A5012031594 @default.
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- W4319461206 date "2023-01-01" @default.
- W4319461206 modified "2023-10-01" @default.
- W4319461206 title "A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres" @default.
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- W4319461206 doi "https://doi.org/10.1039/d2cp04774h" @default.
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