The Experts below are selected from a list of 1197 Experts worldwide ranked by ideXlab platform
Alfredo M. Simas - One of the best experts on this subject based on the ideXlab platform.
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sparkle am1 parameters for the modeling of samarium iii and Promethium iii complexes
Journal of Chemical Theory and Computation, 2006Co-Authors: Ricardo O. Freire, And Gerd B. Rocha, Nivan B Da Costa, Alfredo M. SimasAbstract:The Sparkle/AM1 model is extended to samarium(III) and Promethium(III) complexes. A set of 15 structures of high crystallographic quality (R factor < 0.05 A), with ligands chosen to be representative of all samarium complexes in the Cambridge Crystallographic Database 2004, CSD, with nitrogen or oxygen directly bonded to the samarium ion, was used as a training set. In the validation procedure, we used a set of 42 other complexes, also of high crystallographic quality. The results show that this parametrization for the Sm(III) ion is similar in accuracy to the previous parametrizations for Eu(III), Gd(III), and Tb(III). On the other hand, Promethium is an artificial radioactive element with no stable isotope. So far, there are no Promethium complex crystallographic structures in CSD. To circumvent this, we confirmed our previous result that RHF/STO-3G/ECP, with the MWB effective core potential (ECP), appears to be the most efficient ab initio model chemistry in terms of coordination polyhedron crystallogr...
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Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes.
Journal of Chemical Theory and Computation, 2005Co-Authors: Ricardo O. Freire, Nivan B. Da Costa Junior, And Gerd B. Rocha, Alfredo M. SimasAbstract:The Sparkle/AM1 model is extended to samarium(III) and Promethium(III) complexes. A set of 15 structures of high crystallographic quality (R factor < 0.05 A), with ligands chosen to be representative of all samarium complexes in the Cambridge Crystallographic Database 2004, CSD, with nitrogen or oxygen directly bonded to the samarium ion, was used as a training set. In the validation procedure, we used a set of 42 other complexes, also of high crystallographic quality. The results show that this parametrization for the Sm(III) ion is similar in accuracy to the previous parametrizations for Eu(III), Gd(III), and Tb(III). On the other hand, Promethium is an artificial radioactive element with no stable isotope. So far, there are no Promethium complex crystallographic structures in CSD. To circumvent this, we confirmed our previous result that RHF/STO-3G/ECP, with the MWB effective core potential (ECP), appears to be the most efficient ab initio model chemistry in terms of coordination polyhedron crystallogr...
Ricardo O. Freire - One of the best experts on this subject based on the ideXlab platform.
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sparkle am1 parameters for the modeling of samarium iii and Promethium iii complexes
Journal of Chemical Theory and Computation, 2006Co-Authors: Ricardo O. Freire, And Gerd B. Rocha, Nivan B Da Costa, Alfredo M. SimasAbstract:The Sparkle/AM1 model is extended to samarium(III) and Promethium(III) complexes. A set of 15 structures of high crystallographic quality (R factor < 0.05 A), with ligands chosen to be representative of all samarium complexes in the Cambridge Crystallographic Database 2004, CSD, with nitrogen or oxygen directly bonded to the samarium ion, was used as a training set. In the validation procedure, we used a set of 42 other complexes, also of high crystallographic quality. The results show that this parametrization for the Sm(III) ion is similar in accuracy to the previous parametrizations for Eu(III), Gd(III), and Tb(III). On the other hand, Promethium is an artificial radioactive element with no stable isotope. So far, there are no Promethium complex crystallographic structures in CSD. To circumvent this, we confirmed our previous result that RHF/STO-3G/ECP, with the MWB effective core potential (ECP), appears to be the most efficient ab initio model chemistry in terms of coordination polyhedron crystallogr...
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Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes.
Journal of Chemical Theory and Computation, 2005Co-Authors: Ricardo O. Freire, Nivan B. Da Costa Junior, And Gerd B. Rocha, Alfredo M. SimasAbstract:The Sparkle/AM1 model is extended to samarium(III) and Promethium(III) complexes. A set of 15 structures of high crystallographic quality (R factor < 0.05 A), with ligands chosen to be representative of all samarium complexes in the Cambridge Crystallographic Database 2004, CSD, with nitrogen or oxygen directly bonded to the samarium ion, was used as a training set. In the validation procedure, we used a set of 42 other complexes, also of high crystallographic quality. The results show that this parametrization for the Sm(III) ion is similar in accuracy to the previous parametrizations for Eu(III), Gd(III), and Tb(III). On the other hand, Promethium is an artificial radioactive element with no stable isotope. So far, there are no Promethium complex crystallographic structures in CSD. To circumvent this, we confirmed our previous result that RHF/STO-3G/ECP, with the MWB effective core potential (ECP), appears to be the most efficient ab initio model chemistry in terms of coordination polyhedron crystallogr...
Massao Ionashiro - One of the best experts on this subject based on the ideXlab platform.
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Preparation and thermal decomposition of solid state compounds of 4-methoxybenzylidenepyruvate and trivalent lanthanides and yttrium
Thermochimica Acta, 1993Co-Authors: L. C. S. De ,oliveira, C. B. Melios, M.spirandeli Crespi, Clovis Augusto Ribeiro, Massao IonashiroAbstract:Abstract Solid state Ln-DMBP compounds, where Ln represents trivalent lanthanides (except for Promethium) and yttrium, and DMBP is 4-dimethylaminobenzylidenepyruvate, were prepared. Thermogravimetry (TG), differential thermal analysis (DTA), and other methods of analysis were used to characterize and to study the thermal stability and thermal decomposition of these compounds.
L. C. S. De ,oliveira - One of the best experts on this subject based on the ideXlab platform.
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Preparation and thermal decomposition of solid state compounds of 4-methoxybenzylidenepyruvate and trivalent lanthanides and yttrium
Thermochimica Acta, 1993Co-Authors: L. C. S. De ,oliveira, C. B. Melios, M.spirandeli Crespi, Clovis Augusto Ribeiro, Massao IonashiroAbstract:Abstract Solid state Ln-DMBP compounds, where Ln represents trivalent lanthanides (except for Promethium) and yttrium, and DMBP is 4-dimethylaminobenzylidenepyruvate, were prepared. Thermogravimetry (TG), differential thermal analysis (DTA), and other methods of analysis were used to characterize and to study the thermal stability and thermal decomposition of these compounds.
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Preparation and thermal decomposition of solid state lanthanide(III) and yttrium(III) chelates of ethylenediaminetetraacetic acid
Elsevier B.V., 1993Co-Authors: Mercandante A., Ionashiro Massao, L. C. S. De ,oliveira, Ribeiro, Clovis Augusto, D'assunção L. MoscardiniAbstract:Solid state chelates of general formula H[Ln(EDTA)] · nH2O (Ln = trivalent lanthanide (except for Promethium) or yttrium; EDTA = ethylenediaminetetraacetate) were prepared. Thermogravimetry, differential thermal analysis. X-ray diffraction and complexometry were used to characterize and study the thermal stability and thermal decomposition of these compounds. © 1993
Ionashiro Massao - One of the best experts on this subject based on the ideXlab platform.
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Thermal Behaviour Studies of Solid State Lanthanide (III) and Yttrium (III) Compounds of Cinnamylidenepyruvic Acid in an Atmosphere of Air
Sociedade Brasileira de Química, 1999Co-Authors: Leles Maria Inês Gonçalves, D'assunção L. Moscardini, Melios Cristo Bladimiros, Ionashiro MassaoAbstract:Solid state Ln-CP compounds, where Ln represents trivalent lanthanides (except for Promethium) and yttrium, and CP is cinnamylidenepyruvate, were prepared. Thermogravimetry (TG), differential scanning calorimetry (DSC), X-ray diffraction powder patterns and complexometry were used to characterize and to study the thermal behaviour of these compounds. The results provide information about dehydration, thermal stability and thermal decomposition
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The preparation and thermal decomposition of solid state compounds of 4-dimethylaminobenzylidenepyruvate and trivalent lanthanides and yttrium
Elsevier B.V., 1993Co-Authors: Miyano M. H., Ribeiro, Clovis Augusto, Melios C. B., Redigolo H., Ionashiro MassaoAbstract:Solid state Ln-DMBP compounds, where Ln represents trivalent lanthanides (except for Promethium) and yttrium, and DMBP is 4-dimethylaminobenzylidenepyruvate, were prepared. Thermogravimetry (TG), differential thermal analysis (DTA), and other methods of analysis were used to characterize and to study the thermal stability and thermal decomposition of these compounds. © 1993
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Preparation and thermal decomposition of solid state compounds of 4-methoxybenzylidenepyruvate and trivalent lanthanides and yttrium
1993Co-Authors: De Oliveira L. C S, Melios C. B., Ribeiro, Clovis Augusto, Crespi M.spirandeli, Ionashiro MassaoAbstract:Solid state compounds were prepared of Ln-4-MeO-BP, where Ln is a trivalent lanthanide (except Promethium) or yttrium, and 4-MeO-BP is 4-methoxybenzylidenepyruvate. Thermogravimetry-derivative thermogravimetry (TG-DTG), differential scanning calorimetry (DSC) and other methods of analysis have been used to characterize and to study the thermal stability and thermal decomposition of these compounds. © 1993
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Preparation and thermal decomposition of solid state lanthanide(III) and yttrium(III) chelates of ethylenediaminetetraacetic acid
Elsevier B.V., 1993Co-Authors: Mercandante A., Ionashiro Massao, L. C. S. De ,oliveira, Ribeiro, Clovis Augusto, D'assunção L. MoscardiniAbstract:Solid state chelates of general formula H[Ln(EDTA)] · nH2O (Ln = trivalent lanthanide (except for Promethium) or yttrium; EDTA = ethylenediaminetetraacetate) were prepared. Thermogravimetry, differential thermal analysis. X-ray diffraction and complexometry were used to characterize and study the thermal stability and thermal decomposition of these compounds. © 1993
