Solvation
Mostrando 37-48 de 198 artigos, teses e dissertações.
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37. Theoretical studies of structural and electronic properties of emodin molecule in solution / Estudos teóricos de propriedades estruturais e eletrônicas da molécula emodina em solução
Estudamos as propriedades estruturais e eletrônicas da molécula emodina (EM), em diferentes condições, do ponto de vista experimental e teórico. Numa primeira parte, realizamos medidas do espectro eletrônico de absorção da EM, em meio solvente (água, clorofórmio e metanol). Nessa parte, obtivemos que o solvente provoca pouco efeito nos deslocamento
Publicado em: 2009
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38. Estudo da interação do vanádio (V) com ácidos [beta]-alaninoidroxâmico, glicinoidroxâmico e [alfa]-alaninoidroxâmico em solução aquosa $h [manuscrito] : $b uma abordagem a partir da DFT
The discovery of the potential insulin-mimetic properties of vanadium compounds has stimulated research about the clinical use of these compounds. The effects of different organic groups in the geometry, electronic structure and chemical properties of the vanadium coordination compounds are of fundamental importance to understand the chemical reactivity and
Publicado em: 2009
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39. Thermodynamic quantities of solvation and dilution for some acetanilide derivatives in octanol and water mutually saturateds
Based on published thermodynamic quantities for solution, partitioning and sublimation of acetanilide (ACN), acetaminophen (ACP) and Phenacetin (PNC), the thermodynamic quantities for drugs solvation in octanol-saturated water (W(ROH)) and water-saturated octanol (ROH(W)) as well as the drugs dilution in ROH(W) were calculated. The Gibbs energies of solvatio
Eclética Química. Publicado em: 2008-12
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40. Extracion of citric acid in 2-octanol and 2-propanol solutions containing tomac: an equilibria and a LSER model
Studies on the extraction of citric acid by TOMAC (trioctyl methyl ammonium chloride) dissolved in 2-propanol and 2-octanol (active solvents) and their mixture (1 : 1 volume ratio) are reported. Experimental results of batch extraction experiments are calculated and reported for partitioning coefficients (D), loading factors (Z), and extraction efficiency (E
Brazilian Journal of Chemical Engineering. Publicado em: 2008-09
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41. Pure solvents and their mixtures solvation: relevance to chemistry and creen chemistry / Solvatação por solventes puros e suas misturas: relevância para química e química verde
In the present work, solvatochromic probes were employed in the study of pure solvents, binary mixtures of water with protic and aprotic solvents, ionic liquids and their aqueous binary mixtures The probes studied are classified in two series: (i) RPMBr2; where R = methyl to 1-octyl allowed increasing the hydrophobicity while maintaining the pKa constant. (i
Publicado em: 2008
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42. ESTUDOS COMPUTACIONAIS DA INTERAÇÃO DE PORFIRINAS E SEUS COMPLEXOS DE FERRO COM ALBUMINA SÉRICA HUMANA / COMPUTATIONAL STUDIES OF THE INTERACTION OF PORPHYRINS AND THEIR IRON COMPLEXES WITH HUMAN SERUM ALBUMIN
The uprising of HIV and other viruses in the beginning of the 80s, as well as the expansion of other diseases like hepatitis C has stimulated research in order to develop blood substitutes. Research based on modified Human Serum Albumin associated with heme has shown a promissory line in this direction. In the present work we make a computational study about
Publicado em: 2008
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43. Development and application of the pulse train hyper-Rayleigh scattering technique. / Desenvolvimento e aplicação da técnica de hiper Rayleigh com trem de pulsos
This thesis reports an extension of the Hyper-Rayleigh scattering technique (HRS) and its application to study the mechanisms that contribute to the molecular first hyperpolarizabilities (). We use a Nd:YAG laser, Q-switched and mode-locked, as pumping beam to excite the samples. The laser delivers 100 ps pulses modulated by a Q-switch envelope, and the outp
Publicado em: 2008
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44. Influência de parâmetros moleculares em funções de correlação temporal na dinâmica de solvatação mecânica / Influence of molecular parameters on time correlations functions of mechanical solvation dynamics
No presente trabalho descrevemos nossos resultados relativos à investigação da dinâmica de solvatação mecânica por meio de simulações por dinâmica molecular, respeitando o regime da resposta linear, em sistemas-modelo de argônio líquido com um soluto monoatômico ou diatômico dissolvido. Estudamos sistematicamente a influência dos parâmetros m
Publicado em: 2007
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45. Revisiting the internal conformational dynamics and solvation properties of cyclodextrins
Simulações de dinâmica molecular são utilizadas para investigar a dinâmica conformacional interna e propriedades de solvatação das três ciclodextrinas naturais, alfa-, beta- e gama-ciclodextrina em água e temperatura ambiente. Estes oligossacarídeos derivados da glicose apresentam uma estrutura molecular peculiar que lhes confere a habilidade de fo
Journal of the Brazilian Chemical Society. Publicado em: 2007
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46. Propriedades fotoquímicas e fotofísicas de novos materiais derivados quinolinas e di naftalimidas / Photochemistry and photophysical properties of new materials derivatives of quinolines and Di-naphtalimides
Excited state proto transfer reactions in aqueous media is among current themes in photochemistry research. Shortly, organic molecules having acid or basic groups and presenting excited state lifetimes long enough, competitive prototropic reactions can occur. This phenomenon is attributed to an isoelectronic state of the ground state molecule and up to seven
Publicado em: 2007
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47. Modelos contínuos do solvente: fundamentos
Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its repres
Química Nova. Publicado em: 2006-06
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48. Electronic properties of homogeneos liquids / "Propriedades eletrônicas de líquidos homogêneos"
The study of the electrostatic polarization in homogeneous liquids is crucial to the understanding of thermodynamic and solvation properties. These polarization effects are also important to study molecular dynamics of chemical reactions, conformations (such as proteins), and solvent environment (solvatocromism and NMR). In this dissertation, the variation o
Publicado em: 2006