Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

On the nature of copper binding to benzene

Jaroslav Granatier *, Andrea Kováčová

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK–812 37 Bratislava, Slovakia

E-mail: * jaroslav.granatier@stuba.sk

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 posi- tions 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.

Keywords: Cu-benzene complex, correlation method, charge-transfer, benchmark CCSD(T)/CBS

Acta Chimica Slovaca, Vol. 17, No. 1, 2024, pp. 68—73, DOI: 10.2478/acs-2024-0009