Molecular Geometry
Mostrando 25-36 de 193 artigos, teses e dissertações.
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25. Aspectos de física estatística na evolução e no crescimento molecular. / Aspects of statistical physics on evolution and in molecular growth.
Molecular Evolution, stimulated and supported by Evolution Synthetic Theory, became essential to understand evolution of life. Genomic growth was responsible to increase the capacity of storage information and to stability of the molecule; besides, it was also submitted to natural selection. Using amplification-mutation-selection methodology, such as SELEX (
Publicado em: 2009
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26. Estrutura eletrÃnica e propriedades espectroscÃpicas de compÃsitos polianilina/ouro: uma investigaÃÃo ab initio
In this dissertation we use ab initio quantum chemistry theoretical methods to examine possible effects that the presence of a small number of attached gold atoms could have upon the spectra of polyaniline (PANI) oligomers. We have investigated in special the theoretical fluorescence spectra of the gold-polyaniline composites, by using the Hartree-Fock appro
Publicado em: 2009
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27. SÍNTESE, ESTUDOS ESPECTROSCÓPICOS E ESTRUTURAIS DE COMPLEXOS CONTENDO O LIGANTE 4,4- BIPIRIDINA, O ÂNION BARBITURATO E OS ÍONS METÁLICOS DA PRIMEIRA SÉRIE DE TRANSIÇÃO (Fe2+, Co2+, Ni2+, Cu2+ e Zn2+)
This work describes the synthesis and characterization of five new transition metal complexes of general formula MB2Bipy.10H2O (where M = Fe2+, Co2+, Ni2+, Cu2+ and Zn2+, B is barbiturate anion and Bipy is 4,4-bipyridine) . Several physical and spectroscopical techniques were used to characterize the compounds, such as elemental analysis (CHN), thermal analy
Publicado em: 2009
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28. AVALIAÃÃO DO REVESTIMENTO A BASE DE LIGA DE NÃQUEL EM AÃO ESTRUTURAL, EMPREGANDO O METAL DE ADIÃÃO ERNiCrMo-3 ATRAVÃS DA SOLDAGEM MIG/MAG / EVALUATE OF NICKEL WELD OVERLAY IN STRUCTURAL STEEL, WITH EMPLOYMENT OF GMAW ERNiCrMo-3 ELECTRODE.
The use of nickel alloy cladding components could be more frequently in petroleum industry. The crescent naphthenic corrosion and high molecular weight of national petroleum contribute for needs of materials with more resistance to corrosion, to temperature and to pressure. At this way, how part of systematic study, this work pretends to define operational r
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 04/04/2008
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29. Avaliação da Associação Molecular de Complexos Metálicos com Ligante Triazenido 1-óxido / Evaluation of the Association of Molecular Complexes Metallics with Binding Triazenide 1-oxide
In this dissertation were synthetized six compounds, of the which one is free ligand 1- phenyl-3-(4-nitrophenyl) triazene 1-oxide (1) and five are triazenido complexes of [Ni(O2NC6H4NNN(O)C6H5)2(C5H5N)2] (2), [Zn(O2NC6H4NNN(O)C6H5)2(C5H5N)2] (3), [Ag(O2NC6H4NNN(O)C6H4)(PPh3)2] (4), [V(O)2(O2NC6H4NNN(O)C6H4)(C5H5N)] (5) e [Pb(O2NC6H4NNN(O)C6H5)2] (6). The com
Publicado em: 2008
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30. Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin-1-yl-penta-1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4dione molecule
The structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]-tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The ge
Eclética Química. Publicado em: 2008
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31. 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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32. Materiais hÃbridos formados por nanofilmes moleculares depositados sobre nanofilmes metÃlicos produzidos por processo bottom-up em substratos vÃtreos para uso como parte ativa de nanodispositivos
In the present work we are investigating a hybrid systems formed by a thermally evaporated molecular nanofilm of rare earth complex over a metallic thin film obtained by a bottom-up process. To produce the new hybrid, we have deposited the photonic Eu(btfa)3bipy complex on a glassy substrate containing a silver nanostructured film formed by thermal reduction
Publicado em: 2008
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33. Estudos fundamentais e aplicações envolvendo hormônios esteróides por meio de eletroforese capilar / Fundamental study and applications involving steroids hormones by capillary electrophoresis
In the first chapter of this work, the classification and importance of the sexual steroids for maintenance of the life human is presented. The next chapter presents general aspects on capillary electrophoresis, such as operation, terminology and considerations on the electroosmotic flow and electroforetic mobility. The third chapter shows a study of interac
Publicado em: 2008
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34. Estudo estrutural e eletronico de fulerenos e diamondoides encapsulados em nanotubos de carbono / Structural and electronical study of encapsulated fullerenes and diamondoids in carbon nanotubes
This work presents a theoretical study of carbon nanostructures with great interest in nanoscience world. It is about the structural, electronic and mechanical study of hybrid structures that result from encapsulation of carbon molecules (fullerenes and diamondoids) introduced inside carbon nanotubes. Using classical methods of molecular dynamics we performe
Publicado em: 2007
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35. Tecnologias no ensino de geometria molecular / Technologies in the education of molecular geometry
This study had as a principal aim, to investigate the use of different technologies in teaching Molecular Geometry and fundamentally, identify if the software ChemSketch empowers or opposes the elaboration of more adequate models of chemical structures. To subsidize this study, it was needed to appeal to the quality research which resulted in a study of case
Publicado em: 2007
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36. Technologies in the education of molecular geometry / Tecnologias no ensino de geometria molecular
This study had as a principal aim, to investigate the use of different technologies in teaching Molecular Geometry and fundamentally, identify if the software ChemSketch empowers or opposes the elaboration of more adequate models of chemical structures. To subsidize this study, it was needed to appeal to the quality research which resulted in a study of ca
Publicado em: 2007