Tuning of aromaticity and reactivity in gold-substituted cyclopropenyl cations
This study investigate the structural, electronic, and reactivity properties of the aurocarbon C<sub>3</sub>H<sub>2</sub>Au<sup>+</sup>, C<sub>3</sub>HAu<sub>2</sub><sup>+</sup>, and C<sub>3</sub>Au<sub>3</sub><sup>+</sup> clusters. A potential energy surface exploration indicates that the most stable isomers adopt cyclic structures, supporting the gold-hydrogen analogy in these cationic systems. These cyclic forms preserve the characteristic geometry of the cyclopropenyl cation, with covalent C-Au interactions confirmed by multiple bonding analyses. All three systems exhibit a delocalized 3c-2e π-bond across the carbon ring, consistent with an aromatic behavior. The substitution of hydrogen by gold alters local reactivity patterns.
Authors
- Erick Cerpa (ORCID: https://orcid.org/0009-0005-3610-6573)
- David Arias‐Olivares (ORCID: https://orcid.org/0000-0002-1701-8288)
- Alba Vargas‐Caamal (ORCID: https://orcid.org/0000-0001-6284-9040)
- Luz Diego
- Gabriel Merino (ORCID: https://orcid.org/0000-0003-1961-8321)
- Jorge I. Martínez‐Araya (ORCID: https://orcid.org/0000-0002-2769-7640)
- Rafael Islas (ORCID: https://orcid.org/0000-0001-5655-107X)
- Diego Moreno
Institutions
- Universidad Andrés Bello (CL)
- University of Applied and Environmental Sciences (CO)
- Universidad Andrés Bello (CL)
- Universidad Marista de Mérida (MX)
- Instituto Politécnico Nacional (MX)
- Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional (MX)
Publication Details
- Journal
- Physical Chemistry Chemical Physics
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cp01112d
- Citations
- 2
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 2.49
Funders
- Agenția Națională pentru Cercetare și Dezvoltare
- Agencia Nacional de Investigación y Desarrollo
- CHIST-ERA