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Updated: Aug 9, 2026

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9)
Albert Poater1, Miquel Duran, Pablo Jaque
1Institut de Química Computacional and Departament de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain.
Abstract:
In this work we analyze CO binding on small neutral copper clusters, Cun (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui functions and the frontier molecular orbital theory are useful tools to predict the selectivity of CO adsorption on these small clusters. To get further insight into the CO binding to copper clusters, an energy decomposition analysis of the CO binding energy is performed. The Cs symmetry of the formed CunCO clusters (n = 1-8) allows the separation between the orbital interaction terms corresponding to donation and back-donation. It is found that, energetically, the donation is twice as important as back-donation.
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