Open AccessNear-infrared circular dichroism of the ytterbium DOTMA complex: an ab initio investigation
Author(s) -
Frédéric Gendron,
Maxime Grasser,
Boris Le Guennic
Publication year - 2022
Publication title -
physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/d1cp01675j
Subject(s) - complete active space , circular dichroism , ytterbium , wave function , ab initio , chemistry , ab initio quantum chemistry methods , molecular physics , electronic structure , physics , atomic physics , computational chemistry , condensed matter physics , density functional theory , quantum mechanics , crystallography , molecule , doping , basis set
The electronic structure and circular dichroism spectra of the ytterbium(III) complex [Yb(DOTMA)] - are calculated using complete and restricted active space self-consistent field wavefunction methods with the spin-orbit coupling treated by the state interaction approach. The influence of the dynamical correlation effect is then included via he 2nd order perturbation method. The experimental circular dichroism spectrum is well reproduced by calculations, both in terms of relative energy excitations and in terms of rotatory strength intensities. The results allow highlighting the mechanism that drives the chiroptical properties in Yb(III) complexes and reveal the importance of taking into account the 4f 12 5d 1 electronic configurations in the calculated wavefunctions to properly describe the chiroptical properties of the 4f-4f transitions.
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