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

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)3]3...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2019-07, Vol.15 (7), p.4140-4155
Main Authors: Gendron, Frédéric, Moore II, Barry, Cador, Olivier, Pointillart, Fabrice, Autschbach, Jochen, Le Guennic, Boris
Format: Article
Language:English
Subjects:
Chemical Sciences
Circular polarization
Coordination chemistry
Coordination compounds
Density functional theory
Dichroism
Europium
Forbidden transitions
Ketones
Luminescence
Mathematical analysis
or physical chemistry
Self consistent fields
Theoretical and
Transition metals
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Summary: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)3]3+, and the europium­(III) complex [Eu­(DPA)3]3–. 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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b00286