1996
DOI: 10.1039/ft9969201835
|View full text |Cite
|
Sign up to set email alerts
|

Theoretical model for the prediction of electronic spectra of lanthanide complexes

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

1
42
0
1

Year Published

1998
1998
2024
2024

Publication Types

Select...
7
1
1

Relationship

3
6

Authors

Journals

citations
Cited by 60 publications
(44 citation statements)
references
References 23 publications
1
42
0
1
Order By: Relevance
“…27 In eq 3, S is the total spin operator of the rare-earth ion, µ Z is the z component of the electric dipole operator, s m (m ) 0, (1) is a spherical component of the spin operator for the ligand electrons, and σ 0 is a distance-dependent screening factor. 28 The matrix elements 〈φ|∑ k µ Z (k)s m (k)|φ′〉 were calculated from the molecular orbital wave functions given by the Sparkle model, 29,30 which optimizes the coordination geometry and electronic structure of the organic part of the complex. The quantities γ λ and F were previously described.…”
Section: Experimental Part and Methodsmentioning
confidence: 99%
“…27 In eq 3, S is the total spin operator of the rare-earth ion, µ Z is the z component of the electric dipole operator, s m (m ) 0, (1) is a spherical component of the spin operator for the ligand electrons, and σ 0 is a distance-dependent screening factor. 28 The matrix elements 〈φ|∑ k µ Z (k)s m (k)|φ′〉 were calculated from the molecular orbital wave functions given by the Sparkle model, 29,30 which optimizes the coordination geometry and electronic structure of the organic part of the complex. The quantities γ λ and F were previously described.…”
Section: Experimental Part and Methodsmentioning
confidence: 99%
“…Com os ligantes mantidos nas posições calculadas com o SMLC/AM1 e o íon lantanídeo substituído por uma carga pontual +3e, usamos o método espectroscópico INDO/S, implementado no programa ZINDO 30 , para calcular os estados excitados singletos (espectro de absorção) e tripletos nestes complexos 31 . A figura 9 apresenta os espectros de absorção, experimental e teórico, do complexo luminescente [Eu(picno) 3 .terpy]ou tris (picolinato-N-óxido) (2,2':6',2''-terpiridina) de Eu(III) 29 , n.c.=9.…”
Section: Cálculo Dos Estados Excitados Em Complexos De Eu(iii)unclassified
“…From the determined geometry, the sparkle is replaced by a point charge +3e to account for the charge of the lanthanide ion. The electronic spectrum of the ligand coordinated to the lanthanide was then calculated by the INDO/S-CI method [14]. The theoretical and experimental intensities of the 5 D 0 → 7 F 0,1,24 transitions of the Eu(III) ion in the complex Eu(hfc) 3 ·bipyO 2 have been analyzed and discussed and the emission quantum yield has been determined.…”
Section: Introductionmentioning
confidence: 99%