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Articles

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

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By Barry Moore II, Olivier Cador, Fabrice Pointillart, Frédéric Gendron
| American Chemical Society
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–.
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Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

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By Olivier Cador, Moore II, Le Guennic, Barry Moore II
| chemrxiv.org
Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes 2019-03-19T19:45:40Z (GMT) by Frédéric Gendron Barry Moore II Olivier Cador Fabrice Pointillart Jochen Autschbach Boris Le Guennic <div><div><div><p>Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wavefunction methods are applied for the calculation of circular dichroism (CD) and circularly polarized...
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