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Doctoral Thesis
DOI
10.11606/T.75.2006.tde-18082006-143508
Document
Author
Full name
Paula Homem de Mello
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 2006
Supervisor
Committee
Silva, Alberico Borges Ferreira da (President)
Coutinho, Kaline Rabelo
Gessner, Fergus
Morgon, Nelson Henrique
Skaf, Munir Salomão
Title in Portuguese
Estudo teórico sobre corantes catiônicos e possíveis modelos que expliquem a interação com a argila do tipo montmorilonita.
Keywords in Portuguese
corantes catiônicos
química quântica
simulação
Abstract in Portuguese
Neste trabalho, são utilizados diversos métodos de química teórica para estudar as propriedades eletrônicas e o espectro de absorção de seis corantes catiônicos: laranja de acridina (LA), proflavina (PF), safranina (SF), vermelho neutro (VN), azul de metileno (AM) e tionina (TN). Inicialmente é realizado um estudo para verificar a influência do solvente na geometria e no espectro desses corantes utilizando diversos métodos de química quântica, o método de solvatação contínuo IEFPCM e a simulação de Monte Carlo (MC). A seguir são estudados a diprotonação, a dimerização e alguns modelos para a argila do tipo montmorilonita e para a interação desta com os corantes, fenômenos esses que explicam a metacromasia observada experimentalmente.
Title in English
Theoretical study on cationic dyes and models that explain the interaction with the montmorillonite clay
Keywords in English
cationic dyes
quantum chemistry
simulation
Abstract in English
This work presents a theoretical study on the electronic properties and the absorption spectra of six cationic dyes: acridine orange, proflavine, safranine, neutral red, methylene blue and thionine. First of all, we have carried out calculations to verify the solvent effects on geometries and spectra employing methods of Quantum Chemistry and including solvent effects with the polarizable continnum model and Monte Carlo (MC) simulation. Also, we have studied diprotonation, dimerization and some models of the montmorillonite clay and its interaction with the cationic dyes under study here, phenomena that explain the experimental methacromatic behavior of these dyes.
 
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Publishing Date
2006-09-29
 
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