Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium(III) complexes

Author(s): Freire, R. O.; Rocha, G. B.; Albuquerque, R. Q.; et al.

Source: Journal of Luminescence Volume: 111 Issue: 1-2 Pages: 81-87 Published: 2005 

DOI: 10.1016/j.jlumin.2004.07.001  

 

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

Author(s): Freire, R. O.; Rocha, G. B.; Simas, A. M.

Source: Journal of Computational Chemistry Volume: 26 Issue: 14 Pages: 1524-1528 Published: 2005 

DOI: 10.1002/jcc.20288  

 

Modeling lanthanide coordination compounds: Sparkle/AM1 parameters for praseodymium (III)

Author(s): Freire, R. O.; da Costa, N. B.; Rocha, G. B.; et al.

Source: Journal of Organometallic Chemistry Volume: 690 Issue: 18 Pages: 4099-4102 Published: 2005 

DOI: 10.1016/j.jorganchem.2005.06.001  

 

Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)

Author(s): Freire, R. O.; Rocha, G. B.; Simas, A. M.

Source: Chemical Physics Letters Volume: 411 Issue: 1-3 Pages: 61-65 Published: 2005 

DOI: 10.1016/j.cplett.2005.05.099  

 

On the use of combinatory chemistry to the design of new luminescent EU3+ complexes

Author(s): Freire, R. O.; Albuquerque, R. Q.; Junior, S. A.; et al.

Source: Chemical Physics Letters Volume: 405 Issue: 1-3 Pages: 123-126 Published: 2005 

DOI: 10.1016/j.cplett.2005.02.022  

 

Sparkle model for the AM1 calculation of dysprosium (III) complexes

Author(s): da Costa, N. B.; Freire, R. O.; Rocha, G. B.; et al.

Source: Inorganic Chemistry Communications Volume: 8 Issue: 9 Pages: 831-835 Published: 2005 

DOI: 10.1016/j.inoche.2005.06.014  

 

Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III)

Author(s): Freire, R. O.; Rocha, G. B.; Simas, A. M.

Source: Inorganic Chemistry Volume: 44 Issue: 9 Pages: 3299-3310 Published: 2005 

DOI: 10.1021/ic048530+  

 

Sparkle/AM1 modeling of holmium (III) complexes

Author(s): da Costa, N. B.; Freire, R. O.; Rocha, G. B.; et al.

Source: Polyhedron Volume: 24 Issue: 18 Pages: 3046-3051 Published: 2005 

DOI: 10.1016/j.poly.2005.06.027  

 

Synthesis and luminescent properties of novel europium(III) heterocyclic beta-diketone complexes with Lewis bases: Structural analysis using the Sparkle/AM1 model

Author(s): Pavithran, R.; Reddy, M. L. P.; Junior, S. A.; et al.

Source: European Journal of Inorganic Chemistry Issue: 20 Pages: 4129-4137 Published: 2005 

DOI: 10.1002/ejic.200500461  

 

Synthesis, characterization and spectroscopic study of Eu(III) complexes with 3-aminopicolinic acid derivatives

Author(s): Bejan, C. C. C.; Rocha, G. B.; Albuquerque, R. Q.; et al.

Source: Journal of Luminescence Volume: 113 Issue: 1-2 Pages: 79-88 Published: 2005 

DOI: 10.1016/j.jlumin.2004.083.055  

 

Theoretical Nonlinear optics equivalence between mesoionic and polyenic bridges in push-pull compounds

Author(s): Silva, AMS; da Rocha, GB; Menezes, PH; et al.

Source: Journal of the Brazilian Chemical Society Volume: 16 Issue: 3B Pages: 583-588 Published: MAY-JUN 2005

DOI: 10.1590/S0103-50532005000400015

 

Sparkle model for AM1 calculation of lanthanide complexes: Improved parameters for europium

Author(s): Rocha, G. B.; Freire, R. O.; da Costa, N. B.; et al.

Source: Inorganic Chemistry Volume: 43 Issue: 7 Pages: 2346-2354 Published: 2004 

DOI: 10.1021/ic034882p  

 

Reverse saturable absorption and anti-Stokes fluorescence in mesoionic compounds pumped at 532 nm

Author(s): Rakov, N.; de Araujo, C. B.; Rocha, G. B.; et al.

Source: Applied Optics Volume: 40 Issue: 9 Pages: 1389-1395 Published: 2001 

DOI: 10.1364/ao.40.001389  

 

Design of ligands to obtain lanthanide ion complexes displaying high quantum efficiencies of luminescence using the sparkle model

Author(s): Faustino, W. M.; Rocha, G. B.; Silva, Frge; et al.

Source: Journal of Molecular Structure-Theochem Volume: 527 Pages: 245-251 Published: 2000 

DOI: 10.1016/s0166-1280(00)00497-8  

 

Emission quantum yield of europium (III) mixed complexes with thenoyltrifluoroacetonate and some aromatic ligands

Author(s): Silva, Frge; Menezes, J. F. S.; Rocha, G. B.; et al.

Source: Journal of Alloys and Compounds Volume: 303 Pages: 364-370 Published: 2000

DOI: 10.1016/S0925-8388(00)00642-3

 

On the charge factors of the simple overlap model for the ligand field in lanthanide coordination compounds

Author(s): Albuquerque, R. Q.; Rocha, G. B.; Malta, O. L.; et al.

Source: Chemical Physics Letters Volume: 331 Issue: 5-6 Pages: 519-525 Published: 2000 

DOI: 10.1016/s0009-2614(00)01201-x  

 

Two-photon absorption in mesoionic compounds pumped at the visible and at the infrared

Author(s): Rakov, N; de Araujo, CB; da Rocha, GB; et al.

Source: Chemical Physics Letters Volume: 332 Issue: 1-2 Pages: 13-18 Published: DEC 15 2000

DOI: 10.1016/S0009-2614(00)01261-6 

 

Mesoionic rings as third-order non-linear optical materials

Author(s): Bezerra, AG; Gomes, ASL; Athayde, PF; et al.

Source: Chemical Physics Letters Volume: 309 Issue: 5-6 Pages: 421-426 Published: AUG 20 1999

DOI: 10.1016/S0009-2614(99)00723-X

 

Theoretical prediction of the structure and electronic spectra of lanthanide complexes

Author(s): Rocha, G. B.; de Mesquita, M. E.; Simas, A. M.; et al.

Source: Rare Earths '98 Volume: 315-3 Pages: 400-406 Published: 1999 

DOI: 10.4028/www.scientific.net/MSF.315-317.400