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The interaction of benzene with Cu+ sites in zeolites by Ewa Kukulska-Zając; Paweł Kozyra; Jerzy Datka is a Materials Science article available to read on EtoBox.

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As Cu + ions in zeolites catalyse several reactions of organic molecules, we undertook IR and DFT studies of the interaction of organic molecules with Cu + . Our previous studies had shown that Cu + was able to activate strongly the double and triple bonds in alkenes and acetylene, and less strongly the C O bond in acetone, which resulted in a distinct multiple bond weakening. The DFT calculations provided evidence that this was realized by p back donation of d electrons of Cu + to p \* antibonding orbitals of the molecules. The present study concerns the activation of the benzene molecule, which is different from previously studied ones. It is a good electron acceptor, but the LUMO orbital of benzene has only a small antibonding character, therefore the interaction with Cu + was expected to result in a strong adsorption but only slight activation of the C-C bond. Our IR studies have shown, that the C-C bond weakening was indeed very small (Dn C-C = 13 cm À1 , a value 10 times less than that for alkenes). DFT calculations showed that the molecule acquired a negative charge (À0.06) indicating that p back-donation prevailed over p donation. Both IR and DFT revealed that benzene adsor

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Author

Ewa Kukulska-Zając; Paweł Kozyra; Jerzy Datka

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0926-860X)

Published

2006

Language

EN

Field

Materials Science (Physical Sciences)