Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes

Frédéric Gendron 1, * Barry Moore Ii 2 Olivier Cador 1 Fabrice Pointillart 1 Jochen Autschbach 2, * Boris Le Guennic 1, *
* Corresponding author
1 ISCR - Institut des Sciences Chimiques de Rennes
2 SUNY Buffalo - University at Buffalo [SUNY]
Abstract : Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral cobalt(III) complex [Co(en)], and the europium(III) complex [Eu(DPA)]. The ab initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab initio for the spin-forbidden transitions of both a transition metal and a lanthanide complex.
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UNIV-RENNES1 | UNIV-RENNES | UR1-UFR-SPM | INC-CNRS | ISCR | INSA-GROUPE

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Frédéric Gendron, Barry Moore Ii, Olivier Cador, Fabrice Pointillart, Jochen Autschbach, et al.. Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes. Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (7), pp.4140-4155. ⟨10.1021/acs.jctc.9b00286⟩. ⟨hal-02179645⟩

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