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Closed-shell d(10)–d(10) in [AuCl(CNR)](n) and [AuCl(CO)](n) (n = 1, 2; R = –H, –CH(3), –Cy) complexes: quantum chemistry study of their electronic and optical properties
The electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R = –H, –CH(3), –Cy) complexes with d(10)–d(10) type interactions were studied at the post-Hartree–Fock (MP2, SCS-MP2, CCSD(T)) and density functional theory levels. It was found that the nature of the intermetal in...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8982242/ https://www.ncbi.nlm.nih.gov/pubmed/35424682 http://dx.doi.org/10.1039/d1ra07269b |
Sumario: | The electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R = –H, –CH(3), –Cy) complexes with d(10)–d(10) type interactions were studied at the post-Hartree–Fock (MP2, SCS-MP2, CCSD(T)) and density functional theory levels. It was found that the nature of the intermetal interactions is consistent with the presence of an electrostatic (dipole–dipole) contribution and a dispersion-type interaction. The absorption spectra of these complexes were calculated using the single excitation time-dependent (TD) method at the DFT and SCS-CC2 levels. The calculated values are in agreement with the experimental range, where the absorption and emission energies reproduce the experimental trends, with large Stokes shifts. According to this, intermetallic interactions were found to be mainly responsible for the metal–metal charge transfer (MMCT) electronic transitions among the models studied. |
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