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| DOI | 10.1021/ACS.JPCA.4C06026 | ||||
| Año | 2024 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
We present a study of the cooperative nature of the forces dominating the interaction between gold atoms and aryl-aryl stacking. For this purpose, we modeled a series of complexes of the type dpm(AuR)2 (dpm= bis(phoshino)methane; R = -C6H5, -C6F5, -C6Cl5, and -Cl). The models were calculated at the MP2, CCSD(T), and DFT-D3(BJ) (PBE and TPSS) levels of theory. The results show Au-Au and aryl-aryl stacking distances associated with noncovalent interactions. Also, the Wiberg indices, NBO, NCI, and QTAIM analyses exposed a low-density character between the gold atoms and aryl-aryl stacking, revealing that this contribution explains the stability of the complexes via dispersive interactions. Finally, the absorption spectra obtained are comparable with the experimental ones, and the orbitals obtained demonstrate that after the transitions, the orbitals are delocalized between the gold atoms and the vertex atoms of the molecules.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Lara, Dina | - |
Universidad de Chile - Chile
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| 2 | Gutierrez-Sanchez, Nestor | - |
Univ Andre?s Bello - Chile
Universidad Nacional Andrés Bello - Chile |
| 3 | Miranda-Rojas, Sebastian | Hombre |
Univ Andre?s Bello - Chile
Universidad Nacional Andrés Bello - Chile |
| 4 | Mendizabal, Fernando | - |
Universidad de Chile - Chile
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| Fuente |
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| Fondo Nacional de Desarrollo Científico y Tecnológico |
| supercomputing infrastructure of the NLHPC |
| Agencia Nacional de Investigación y Desarrollo |
| Agencia Nacional de Investigacion y Desarrollo (ANID) FONDECYT |
| Agradecimiento |
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| Financial support of this work under the Agencia Nacional de Investigacion y Desarrollo (ANID) Fondecyt project 1220087 and 1221898 is gratefully appreciated. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |
| Financial support of this work under the Agencia Nacional de Investigacio\u0301n y Desarrollo (ANID) Fondecyt project 1220087 and 1221898 is gratefully appreciated. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |