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

Fernando Mendizabal; María Luisa Ceron; Dina Lara; Sebastián Miranda-Rojas

doi:10.1039/D3RA08935E

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

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

Fernando Mendizabal,

*^a María Luisa Ceron,*^b Dina Lara^a and Sebastián Miranda-Rojas*^cd

Author affiliations

* Corresponding authors

^a Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
E-mail: hagua@uchile.cl

^b Facultad de Ingeniería, Universidad Finis Terrae, Av. Pedro de Valdivia 1509, Providencia, Santiago, Chile
E-mail: lceron@uft.cl

^c Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Avenida República 275, Santiago, Chile
E-mail: sebastian.miranda@unab.cl

^d Universidad Andrés Bello, Centro de Química Teórica & Computacional (CQT&C), Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Avenida República 275, Santiago de Chile, Chile

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.

Download options Please wait...

Supplementary files

Supplementary information PDF (221K)

Transparent peer review

To support increased transparency, we offer authors the option to publish the peer review history alongside their article.

View this article’s peer review history

Article information

DOI: https://doi.org/10.1039/D3RA08935E
Article type: Paper
Submitted: 29 Dec 2023
Accepted: 31 Jan 2024
First published: 13 Feb 2024
This article is Open Access

Download Citation

RSC Adv., 2024,14, 5638-5647

Permissions

Request permissions

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

F. Mendizabal, M. L. Ceron, D. Lara and S. Miranda-Rojas, RSC Adv., 2024, 14, 5638 DOI: 10.1039/D3RA08935E

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

RSC Advances