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Athanassios Tsipis and Dimitrios Gkarmpounis Probing the electronic structure, magnetotropicity, and absorption spectra of benzene trapped by lanthanide monoxides, C6H6···LnO, using DFT methods International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24051

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The electronic properties, chemical bonding, magnetotropicity, and absorption spectra of benzene trapped by lanthanide monoxides, C6H6···LnO (Ln = Lanthanide) have been investigated by DFT and TD-DFT calculations. Two types of Bz:LnO adducts are formed. In type I, the benzene molecule is coordinated to the Ln atom in a η6-coordination mode with the LnO perpendicular to the ring center, while in type II the LnO is inclined with respect to the ring plane.

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