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Doctoral Thesis
DOI
10.11606/T.59.2006.tde-11122006-074621
Document
Author
Full name
Alvaro Cunha Neto
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
Ribeirão Preto, 2006
Supervisor
Committee
Silva, Gil Valdo Jose da (President)
Farah, Joao Pedro Simon
Federman Neto, Alberto
Rittner Neto, Roberto
Tormena, Cláudio Francisco
Title in Portuguese
Estudos conformacionais de lactonas sesquiterpênicas e compostos relacionados
Keywords in Portuguese
análise conformacional
cálculo teórico
cálculos teóricos
deslocamento químico
furanoheliangolidos
lactonas sesquiterpenicas
lactonas sesquiterpenicas deslocamento químico
Abstract in Portuguese
Neste trabalho foram realizados estudos conformacionais de algumas lactonas sesquiterpenicas e cálculos teóricos de deslocamento químico. O estudo conformacional é dividido em tres etapas distintas. A primeira etapa se dá pela busca conformacional em mecânica molecular, onde foram encontradas as possíveis conformações assumidas pelo sistema em estudo. Na segunda etapa, as conformações encontradas foram otimizadas em mecânica quântica. O último passo neste estudo foi o cálculode deslocamento químico e a posterior correlação com os dados experimentais.
Title in English
conformational study of sesquiterpene lactonas and related compounds
Keywords in English
chemical shifts
conformational analysis
sesquiterpene lactones
theoretical calculation
Abstract in English
This work is aimed on the theoretical calculation of chemical shifts of sesquiterpene lactones, based on the conformational preferences of the compounds. This conformational study is set up in three stages. The first one is a conformational search using molecular mechanics, to assess the relevant conformations of the system under study. In the second stage, the conformations are optimized by quantum mechanics, for the refinement of both the structural assignment and energy calculation of the most stable conformers found in the previous step. The last step is the theoretical calculation of chemical shifts. Finally the weighted average of calculated values is compared to experimental data.
 
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TeseAlvaro.pdf (7.04 Mbytes)
Publishing Date
2007-03-21
 
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