Europium Luminescence: Electronic Densities and Superdelocalizabilities for a Unique Adjustment of Theoretical Intensity Parameters

Scientific Reports
José Diogo L DutraAlfredo M Simas

Abstract

We advance the concept that the charge factors of the simple overlap model and the polarizabilities of Judd-Ofelt theory for the luminescence of europium complexes can be effectively and uniquely modeled by perturbation theory on the semiempirical electronic wave function of the complex. With only three adjustable constants, we introduce expressions that relate: (i) the charge factors to electronic densities, and (ii) the polarizabilities to superdelocalizabilities that we derived specifically for this purpose. The three constants are then adjusted iteratively until the calculated intensity parameters, corresponding to the (5)D0→(7)F2 and (5)D0→(7)F4 transitions, converge to the experimentally determined ones. This adjustment yields a single unique set of only three constants per complex and semiempirical model used. From these constants, we then define a binary outcome acceptance attribute for the adjustment, and show that when the adjustment is acceptable, the predicted geometry is, in average, closer to the experimental one. An important consequence is that the terms of the intensity parameters related to dynamic coupling and electric dipole mechanisms will be unique. Hence, the important energy transfer rates will also be u...Continue Reading

References

May 31, 2002·Acta Crystallographica. Section B, Structural Science·Frank H Allen
May 31, 2002·Acta Crystallographica. Section B, Structural Science·Ian J BrunoRobin Taylor
May 31, 2002·Acta Crystallographica. Section B, Structural Science·Frank H Allen, W D Samuel Motherwell
Mar 30, 2004·Inorganic Chemistry·Gerd B RochaAlfredo M Simas
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May 13, 2006·Journal of Computational Chemistry·Gerd B RochaJames J P Stewart
Jul 14, 2010·The Journal of Physical Chemistry. a·Edjane R Dos SantosMarcelo O Rodrigues
Oct 22, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Alex S BorgesMaria Helena Araujo
Oct 29, 2013·Journal of Chemical Theory and Computation·José Diogo L DutraJames J P Stewart
Feb 18, 2014·Journal of Computational Chemistry·José Diogo L DutraRicardo O Freire
Jun 14, 2014·Physical Chemistry Chemical Physics : PCCP·Carime V RodriguesMarcelo Oliveira Rodrigues
Aug 12, 2014·Journal of Chemical Theory and Computation·Manoel A M FilhoRicardo O Freire
Jul 13, 2010·Journal of Chemical Theory and Computation·Ricardo O Freire, Alfredo M Simas

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Citations

Jun 26, 2018·Chemical Society Reviews·Peter A TannerKa-Leung Wong
Feb 20, 2016·Scientific Reports·Nathalia B D LimaAlfredo M Simas
Jan 14, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Idris Juma Al-BusaidiMuhammad S Khan
Oct 17, 2017·ACS Omega·Anderson I S SilvaSimone M C Gonçalves
Jul 4, 2019·Journal of the American Chemical Society·Michael W MaraKenneth N Raymond
Sep 23, 2021·Journal of Molecular Modeling·Alex Santos BorgesMaria Helena Araujo
Nov 11, 2021·Physical Chemistry Chemical Physics : PCCP·Evgeniya A VaraksinaIlya V Taydakov

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