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Conformational analysis of some methyl esters of amino acids and their N-acetyl-derivatives.

Grant number: 11/11098-6
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2011
Effective date (End): February 28, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Roberto Rittner Neto
Grantee:Claudimar Junker Duarte
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

It is proposed the study of the conformational analysis of some methyl esters of amino acids non-acetylated L-serine,L- threonine, and L-tryptophan) and N-acetylated (glycine,L-alanine, L-serine,L-threonine and L-tryptophan) by NMR spectroscopy, vibrational spectroscopy and theoretical calculations of electronic structure. The theoretical calculations will be carried out at the B3LYP level and with the Density Functional Theory ("DFT") using different basis sets, available on GAUSSIAN-09 package , to determine the energy and geometry of the most stable conformers in the vapor phase. The infrared spectra on the carbonyl group stretching region and in several solvents, will be used to determine the number and populations of rotamers present in solution. Also, It will be carried out NMR detailed study of 1H and 13C to verify if the JHH couplings, geminal and vicinal, between the hydrogen atoms of the CH and CH2 groups show variation with the change of the population of conformers. The analysis of all these data will enable assessment of the factors responsible for the conformational stability of the amino acids derivatives.

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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)
SILVA, THAYNA F. B.; ANDRADE, LAIZE A. F.; SILLA, JOSUE M.; DUARTE, CLAUDIMAR J.; RITTNER, ROBERTO; FREITAS, MATHEUS P. Endocyclic Oxygen in 3-Fluorodihydro-2H-pyran-4(3H)-one That Does Not Induce the Gauche Effect. Journal of Physical Chemistry A, v. 118, n. 32, p. 6266-6271, AUG 14 2014. Web of Science Citations: 3.
SILLA, JOSUE M.; DUARTE, CLAUDIMAR J.; CORMANICH, RODRIGO A.; RITTNER, ROBERTO; FREITAS, MATHEUS P. Conformational analysis of 2,2-difluoroethylamine hydrochloride: double gauche effect. Beilstein Journal of Organic Chemistry, v. 10, p. 877-882, APR 16 2014. Web of Science Citations: 7.
DUARTE, CLAUDIMAR J.; CORMANICH, RODRIGO A.; DUCATI, LUCAS C.; RITTNER, ROBERTO. H-1 NMR and theoretical studies on the conformational equilibrium of tryptophan methyl ester. Journal of Molecular Structure, v. 1050, p. 174-179, OCT 24 2013. Web of Science Citations: 8.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
DUARTE, Claudimar Junker. Conformational analysis of some methyl esters of amino acids and their N-acetyl-derivatives. 2015. Doctoral Thesis - Universidade Estadual de Campinas. Instituto de Química.

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