Main group Lewis acid-base interactions or dative bonds typically range from weak covalent to strong non-covalent. In comparison, direct d-4f bondings between transition metal and lanthanides are less prevalent and possess highly interesting features. The rising interest of studying rare-earth to transition metal bonding is not only owing to its fundamental importance of chemistry but also because of its potential applications in catalysis and molecular magnets. The isolation of the unsupported Dy-Fe bonded complex, PyCp2Dy-FeCp(CO)2 (PyCp22-=[2,6-(CH2C5H3)2C5H3N]2-) by Burns and Nippe, has provided us a great opportunity to understand this type of bonding. With modern computational tools, the geometries and dissociation energies are investigated with density functional theory (DFT) methods. Various of bond analysis approaches, such as the quantum theory of atoms in molecules (QTAIM), energy decomposition analysis (EDA), and natural bond orbital(NBO), are used to disclose the differences and similarities of this novel Ln-TM bond to some more common bonds we are familiar with.

Understanding interatomic interactions from a computational perspective: Studies of direct Ln-TM bonds

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.