Examinando por Autor "Mendizabal, Fernando"

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    Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters
    (Springer Nature, 2026-02-09) Herrera, Pablo; Ceron, María Luisa; Miranda-Rojas, Sebastián; Mendizabal, Fernando
    We present a study on the nature of the forces dominating the interaction between [Au(XCH3)2] - (X = S, Se, Te) complexes and gold(111) surface. For this purpose, we modeled a series of gold complexes and gold clusters (Au26 and Au58). The models were calculated at the DFT-D3(BJ) (PBE and TPSS) levels of theory. The results show that noncovalent interactions are associated with the Au-adatom-Au and chalcogen-Au (surface) distances. Also, the NBO, NCI, and QTAIM analysis exposed a low-density character between the gold-adatom-Au(surface) and chalcogen-Au(surface) atoms, revealing that this contribution explains the stability of the complexes. Moreover, the Energy Decomposition Analysis shows that the polarization-charge-transfer and dispersion contributions are more relevant in the description of the van der Waals interaction.
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    Ítem
    Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties
    (Royal Society of Chemistry, 2024-01-31) Mendizabal, Fernando; Cerón, María Luisa; Lara, Dina; Miranda-Rojas, Sebastián
    The electronic structure, spectroscopic properties, and solid state chemistry of monomer and dimers of [AuPh(CNPh)] complex were studied at post-Hartree-Fock (MP2, SCS-MP2, and CC2) and density functional theory levels. The absorption spectra of these complexes were calculated using single excitation time-dependent (TD) methods at DFT, CC2, and SCS-CC2 levels. The influences of the bulk are accounted for at the PBE-D3 level, incorporating dispersion effects. The calculated values agree with the experimental range, where absorption and emission energies reproduce experimental trends with large Stokes shifts. The aurophilic interaction is identified as a key factor influencing the spectroscopic and structural properties of these complexes. The intermetallic interactions were found as the main factor responsible for MMCT electronic transitions in the models studied.