| Grant number: | 05/59649-0 |
| Support Opportunities: | Research Projects - Thematic Grants |
| Start date: | June 01, 2006 |
| End date: | May 31, 2011 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Organic Chemistry |
| Principal Investigator: | Roberto Rittner Neto |
| Grantee: | Roberto Rittner Neto |
| Host Institution: | Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil |
| City of the host institution: | Campinas |
| Principal investigators | Paulo Roberto Olivato |
| Associated research grant(s): | 07/51146-4 - A theoretical study of the effects of substituents on 3jch nmr coupling in alpha-substituted acetamides., AR.BR |
| Associated scholarship(s): | 09/07765-7 - Experimental and theoretical studies of nJCH coupling constants,
BP.PD 09/02715-1 - NMR spectroscopy and theoretical calculations in the conformational analysis of some essential aminoacids and their N-acetylated derivatives, BP.MS |
Abstract
This project aims the study of the several properties and of the distinct types of interactions which rule the stability of a given molecular conformation and, consequently, are responsible for the macroscopic properties of the corresponding substance. In order to achieve these objectives the conformational equilibria of several selected model compounds and some relevant biologically active compounds will be investigated, and the important effects as anomeric, hyperconjugative, gauche and intramolecular hydrogen bonds will be examined too. Priority will be given to the study of sulphur, nitrogen and phosphorus compounds, 5 and 6-membered ring alicyclic compounds and aminoacids and neurotransmitters. Conformational analyses will be performed through the methodology previously developed in our laboratories, as the main objective of the previous thematic project (00/07692-5), which involves experimental data from infrared and nuclear magnetic resonance spectra, the solvation theory and theoretical calculations of the geometries and energies of the main conformers existing in the studied equilibria. The electronic interactions will be investigated through the coupling constants experimental and calculated values and by using data from NBO (Natural Bond Orbital) method calculations. NMR spectrometers (Varian Gemini-300; Bruker AC-300P e Varian INOVA-500) and infrared spectrometers (Bomem MB-1OO e Bomem DA-08) are available at this department, for performing the proposed experiments. A reparative HPLC has been included in this application for the separation and purification of 'he target compounds, which will be synthesized in our laboratories, as well some personal computers, to reinforce the actual assemble already existent for the theoretical calculations. (AU)
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