Closed-shell d10-d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties
No hay miniatura disponible
Archivos
Fecha
2024-02-13
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Royal Society of Chemistry
Nombre de Curso
Licencia CC
CC BY-NC 3.0 DEED
Attribution-NonCommercial 3.0 Unported
Licencia CC
https://creativecommons.org/licenses/by-nc/3.0/
Resumen
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. © 2024 The Royal Society of Chemistry.
Notas
Indexación: Scopus.
Palabras clave
Density functional theory, Dimers, Electronic structure, Optical properties
Citación
RSC Advances Open Access Volume 14, Issue 8, Pages 5638 - 564713 February 2024
DOI
10.1039/d3ra08935e