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Salima Lakehal, Nadia Ouddai, Douniazed Hannachi and Mohmed Bououdina Theoretical investigation of ytterbium trichelates compounds International Journal of Quantum Chemistry 113

Version of Record online: 12 OCT 2012 | DOI: 10.1002/qua.24339

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Lanthanide complexes are known for their catalytic activity in many organic reactions. Here, ytterbium trichelates are studied using density functional theory. The study shows that the activity of these complexes is related to a dihedral angle governing accessibility of the reactive metal core. Quantum descriptors are used to quantify the intramolecular interactions.

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