On the nature of copper binding to benzene

Jaroslav Granatier; Andrea Kováčová

doi:10.2478/acs-2024-0009

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On the nature of copper binding to benzene

Acta Chimica Slovaca

Volume 17 (2024): Issue 1 (January 2024)

By: Jaroslav Granatier and Andrea Kováčová

Open Access

|Dec 2024

Abstract

Adsorption of copper atom on benzene surface has been studied at the ab initio MP2 and CCSD(T) theory levels. CCSD(T)/CBS binding energies of the copper atom adsorbed on hollow, top, and bridge positions are 16.77, 19.27 and 21.08 kJ/mol, respectively. Adsorption at the bridge position represents the most stable structure of the Cu-benzene complex with charge transfer from benzene to the copper atom playing a key role.

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DOI: https://doi.org/10.2478/acs-2024-0009 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X

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Language: English

Published on: Dec 18, 2024

Published by: Slovak University of Technology in Bratislava

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

Cu-benzene complex,

correlation method,

charge-transfer,

benchmark CCSD(T)/CBS

Related subjects:

Chemistry,

Chemistry, other

© 2024 Jaroslav Granatier, Andrea Kováčová, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 17 (2024): Issue 1 (January 2024)