Inorganic Chemistry
Inorganic Chemistry
5 years ago

Theoretical Method for an Accurate Elucidation of Energy Transfer Pathways in Europium(III) Complexes with Dipyridophenazine (dppz) Ligand: One More Step in the Study of the Molecular Antenna Effect

Theoretical Method for an Accurate Elucidation of Energy Transfer Pathways in Europium(III) Complexes with Dipyridophenazine (dppz) Ligand: One More Step in the Study of the Molecular Antenna Effect
Ramiro Arratia-Pérez, Dayán Páez-Hernández, María J. Beltrán-Leiva, César Zúñiga, Plinio Cantero-López, Ana Bulhões-Figueira
A fragmentation scheme is proposed to study the energy transfer pathways and emission in two EuIII compounds: viz., [Eu(NO3)3(dppz-R)] (R = CN−, and NO2−). The CASSCF/PT2 multiconfigurational method allowed us to obtain the energy of the states with a minimal error with respect to experimental results.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01221

DOI: 10.1021/acs.inorgchem.7b01221

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