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| Author(s): |
Alvaro Cunha Neto
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | Ribeirão Preto. |
| Institution: | Universidade de São Paulo (USP). Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (PCARP/BC) |
| Defense date: | 2006-08-23 |
| Examining board members: |
Gil Valdo Jose da Silva;
Joao Pedro Simon Farah;
Alberto Federman Neto;
Roberto Rittner Neto;
Cláudio Francisco Tormena
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| Advisor: | Gil Valdo Jose da Silva |
| Abstract | |
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. (AU) | |