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| Author(s): |
Carina Rabelo Martins
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | Campinas, SP. |
| Institution: | Universidade Estadual de Campinas (UNICAMP). Instituto de Química |
| Defense date: | 2009-12-17 |
| Examining board members: |
Roberto Rittner Neto;
Adriana Karla Cardoso Amorim Reis;
Alvaro Cunha Neto;
Fred Yukio Fujiwara;
Rogério Custodio
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| Advisor: | Roberto Rittner Neto |
| Abstract | |
The present work reports a theoretical and experimental study on the conformational analysis of some amino acid methyl esters (glycine, alanine, proline and acid aspartic) through IR and NMR spectroscopy, and theoretical calculations. The results from ab initio calculations of energy and structure for the main conformers were performed with the Gaussia03 program using MP2 and DFT theory including ZPE corrections and salvation effects. The infra-red spectrum in solvents with wide range of dielectric constants as well the behavior of couplings constants JHH and JCH in solution were used to determine the number and the populations of the rotamers in solution. The analysis of the data allowed the evaluation of the factors responsible for conformacional stability in the studied compounds. For the acid aspartic ester, a detailed investigation was performed using the through Models program, with the optimized geometries from Gaussian combined with experimental couplings constant values, which yielded detailed information on the conformacional behavior of the molecule in solution and also in the vapor (AU) | |