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NMR spectroscopy and theoretical calculations in the conformational analysis of some essential aminoacids and their N-acetylated derivatives

Grant number: 09/02715-1
Support type:Scholarships in Brazil - Master
Effective date (Start): August 01, 2009
Effective date (End): July 31, 2011
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Roberto Rittner Neto
Grantee:Rodrigo Antonio Cormanich
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:05/59649-0 - Conformational equilibria studies by nuclear magnetic resonance spectroscopy, infrared spectroscopy and theoretical calculations, AP.TEM

Abstract

Studies of conformational analysis of some aminoacids and their N-acetyl-derivatives are proposed, through NMR and IR spectroscopies and theoretical calculations. The latter will be performed using an ab initio method at MP2 level of theory, as well as by the Density Functional Theory (DFT) using several basis sets and applying the ZPE correction, from the Gaussian03 package, to obtain the geometries and energies of the stable conformers in the vapour phase. Infrared spectra in the fundamental and first overtone of the carbonyl vibration, in several solvents, will be used to determine the rotamers populations in each solution. A detailed analysis of J(HH) and J(CH)couplings from their NMR spectra (H-1 and C-13) will allow to confirm the population changes with the solvent. All these data will show which are the main effects responsible for the conformational stability of the studied compounds. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CORMANICH, RODRIGO A.; DUCATI, LUCAS C.; RITTNER, ROBERTO. Are hydrogen bonds responsible for glycine conformational preferences?. Chemical Physics, v. 387, n. 1-3, p. 85-91, AUG 25 2011. Web of Science Citations: 21.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
CORMANICH, Rodrigo Antonio. Conformational analysis of some amino acids and amino acids methyl esters. 2011. Master's Dissertation - Universidade Estadual de Campinas (UNICAMP). Instituto de Química.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.