Sparkle Model
Mostrando 1-10 de 10 artigos, teses e dissertações.
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1. The Influence of Different Ammonium Cations on the Optical Properties of Tetrakis GdIII and EuIII Complexes
A series of tetrakis-β-diketonate Q+[Ln(β-dik)4]–, where Ln = GdIII or EuIII, Q = ammonium cations and β-dik = tta (2-thenoyltrifluoracetone) or bmdm (1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1,3-propanedione) have been synthesized and characterized. The environment surrounding the EuIII ion depends on the lateral groups of the ligand and on the alkyl
J. Braz. Chem. Soc.. Publicado em: 12/08/2019
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2. PARAMETRIZAÇÃO DO ÁTOMO DE EURÓPIO COM A INCLUSÃO EXPLÍCITA DE ORBITAIS DO TIPO S, P E D PARA OS MÉTODOS AM1 E RM1. / SET UP ATOM EUROPIUM WITH THE INCLUSION OF ORBITAL EXPRESS TYPE S, PED AM1 AND METHODS FOR RM1.
O interesse na síntese de novos complexos de lantanídeos luminescentes advém da vasta área de aplicação em diversos campos da ciência. Deste modo, o design teórico torna-se uma importante ferramenta na busca de eficientes complexos luminescentes. Dentro desse contexto, surgiram as versões do modelo Sparkle que foram desenvolvidas para a predição d
Publicado em: 2011
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3. DESENVOLVIMENTO DE UM NOVO MARCADOR LUMINESCENTE PARAMICROCISTINA-LR: um estudo teórico. / DEVELOPMENT OF A NEW luminescent PARAMICROCISTINA-LR: a theoretical study.
In this work we describe a theoretical study of lanthanide complexes with macrocyclic ligands. Spectroscopic properties of the cryptate [EuÌ(bipy)2py(CO2Et)2]3+.2H2O were investigated with semiempirical methodologies such as Sparkle, INDO/S-CIS, Judd- Ofelt model as well as Maltas models implemented in LUMPAC (Luminescence Package). This computational packa
Publicado em: 2010
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4. Estudos conformacionais em compostos contendo íons lantanídeos
Lanthanide macrocyclic complexes, especially containing Gd(III) ions, are largely used as contrast agents in the medical diagnostic technique named Magnetic Resonance Imaging (MRI). Theoretical investigation of these compounds by molecular modeling methods is an emerging research area today. In this work we have performed a conformational study of the follow
Publicado em: 2008
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5. Modelo Sparkle: novos avanÃos para o estudo quÃmico-quÃntico de complexos de lantanÃdeos
Since 1994, the Sparkle Model for Lanthanide Complexes has been used for the calculation of ground state geometries of only Eu(III) complexes. In the present thesis, we evolved the Sparkle Model and advanced Sparkle/AM1 and Sparkle/PM3: new paradigms for semiempirical quantum chemical calculations on lanthanide complexes. Parameterizations for all fifteen tr
Publicado em: 2007
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6. SÃntese e estudo espectroscÃpico de complexos de Ãons lantanÃdeos incorporados em materiais hÃbridos orgÃnicos-inorgÃnicos
In this work two new europium and gadolinium b-diketonate complexes, [Ln(btfa)3(4,4 -bpy)(EtOH)] (Ln = Eu, Gd; 4,4 -bpy = 4,4 -bipyridine; btfa = 4,4,4- trifluoro-l-phenyl- 1,3-butanedione), were prepared and incorporated into a organicinorganic hybrid material. The general formulae of these complexes were confirmed by X-rays single crystal data and elementa
Publicado em: 2007
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7. Uma investigaÃÃo teÃrica e experimental das propriedades luminescentes de novos complexos de lantanÃdeos com β-cetoÃsteres
The theoretical and experimental study of the luminescent properties of the complexes of trivalent europium, terbium and gadolinium ions with β-ketoesthers, ethyl 4,4,4-trifluoroacetoacetate (ETA), ethyl acetoacetate (EAA), methyl 4-methoxy acetoacetate (MMA) and ethyl benzoilacetoacetate (EBA) ligands revealed a new class of complexes that present opti
Publicado em: 2005
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8. Desenvolvimento de modelos quÃmico - quÃnticos para o estudo de complexos com Ãons lantanÃdeos e actinÃdeos
Desde a sua concepÃÃo em 1994, o modelo SMLC, Sparkle Model for Lanthanide Complexes, tem sido utilizado apenas para o cÃlculo das geometrias do estado fundamental de complexos de Eu(III). Neste trabalho, aperfeiÃoamos em muito este modelo para o Ãon Eu(III) e iniciamos o procedimento de extensÃo do mesmo para os outros Ãons lantanÃdeos. Desenvolvemo
Publicado em: 2004
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9. Induction of the Root Cell Plasma Membrane Ferric Reductase (An Exclusive Role for Fe and Cu).
Induction of ferric reductase activity in dicots and nongrass monocots is a well-recognized response to Fe deficiency. Recent evidence has shown that Cu deficiency also induces plasma membrane Fe reduction. In this study we investigated whether other nutrient deficiencies could also induce ferric reductase activity in roots of pea (Pisum sativum L. cv Sparkl
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10. The Role of Iron-Deficiency Stress Responses in Stimulating Heavy-Metal Transport in Plants1
Plant accumulation of Fe and other metals can be enhanced under Fe deficiency. We investigated the influence of Fe status on heavy-metal and divalent-cation uptake in roots of pea (Pisum sativum L. cv Sparkle) seedlings using Cd2+ uptake as a model system. Radiotracer techniques were used to quantify unidirectional 109Cd influx into roots of Fe-deficie
American Society of Plant Physiologists.