An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity

Giuliano Bandoli, Davide Barreca, Alberto Gasparotto, Roberta Seraglia, Eugenio Tondello, Anjana Devi, Roland A. Fischer, Manuela Winter, Ettore Fois, Aldo Gamba, Gloria Tabacchi
  • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry
  • DOI: 10.1039/b904145a

A good precursor for the chemical vapor deposition of copper oxides

What is it about?

We synthesized, characterized, and tested a novel precursor for the fabrication of copper and copper oxide materials via Chemical Vapor Deposition. Our joint experimental and theoretical analyses predicted and explained the first fragmentation steps of the precursor in terms of the effects of temperature on the Cu(II)-ligands bonds.

Why is it important?

The main novelty of this work is that we highlighted for the first time how temperature affects the molecular structure of a precursor for CVD experiments. We showed that temperature greatly enhances the oscillations of the metal-ligand bonds in the complex, and that this effect is greater for the weakest metal-ligand bond. This behaviour preludes to bond breaking and plays a key role in the decomposition of the precursor.


Gloria Tabacchi
university of insubria

A key point of this work was the integrated use of a theoretical and experimental approach to study a molecular source for the production of copper oxide materials by chemical vapor deposition. This strategy enabled us to validate and integrate the obtained results and to gain a detailed insight into the structure, bonding and chemical behavior of the target compound. Subsequent work on this complex and related compounds demonstrated how such an approach can be successful in predicting molecular behaviour in situations where direct experimental information is extremely difficult to access and atomistic-level knowledge would be needed.

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The following have contributed to this page: Gloria Tabacchi