Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties

Mendizabal, Fernando; Cerón, María Luisa; Lara, Dina; Miranda-Rojas, Sebastián

Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties

dc.contributor.author	Mendizabal, Fernando
dc.contributor.author	Cerón, María Luisa
dc.contributor.author	Lara, Dina
dc.contributor.author	Miranda-Rojas, Sebastián
dc.date.accessioned	2024-11-27T14:53:02Z
dc.date.available	2024-11-27T14:53:02Z
dc.date.issued	2024-01-31
dc.description.abstract	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.
dc.identifier.citation	RSC Advances, N°8 (2024) p. 5638-5647.
dc.identifier.doi	https://doi.org/10.1039/D3RA08935E
dc.identifier.issn	2046-2069
dc.identifier.orcid	https://orcid.org/0000-0001-8662-8189
dc.identifier.uri	http://hdl.handle.net/20.500.12254/3929
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.rights	Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subject	Monomer and dimers
dc.title	Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties
dc.type	Article