The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic,luminescence,and chiroptical(NIR-ECD and CPL)characterizations in combination with ab initio ...The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic,luminescence,and chiroptical(NIR-ECD and CPL)characterizations in combination with ab initio wavefunction calculations.The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex.The crystal-field picture deduced from spectroscopic measurements(absorption and emission)is used to reproduce the magnetic properties.Subsequently,advanced ab initio calculations demonstrate that global chiroptical spectra correspond to the sum of entangled transitions with similar or opposite polarizations.展开更多
基金support from Agence Nationale de la Recherche(SMMCPLANR-19-CE29-0012-02)the European Research Council under the European Union's Horizon 2020research and innovation program(ERC-CoGMULTIPROSMM,grant agreement No.725184).
文摘The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic,luminescence,and chiroptical(NIR-ECD and CPL)characterizations in combination with ab initio wavefunction calculations.The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex.The crystal-field picture deduced from spectroscopic measurements(absorption and emission)is used to reproduce the magnetic properties.Subsequently,advanced ab initio calculations demonstrate that global chiroptical spectra correspond to the sum of entangled transitions with similar or opposite polarizations.
