USP
Universidade de São Paulo

Lucas Colucci Ducati

Professor Doutor - Departamento de Química Fundamental
Estudos Computacionais de Barreiras de Rotação Interna e Parâmetros Espectroscópicos de RMN
3091-9161 
 ducati@iq.usp.br

Tópicos de Interesse: 


Estudo dos mecanismos de transmissão das constantes de acoplamento spin-spin e da origem do tensor blindagem dos parâmetros espectroscópicos de RMN, por meio de cálculos DFT e ab initio.

Ajuste de funções de base e calibração de métodos DFT nos cálculos de parâmetros espectroscópicos de RMN.

Estudos da origem e magnitude de barreiras de rotação interna na análise conformacional e os efeitos estereoeletrônicos na estabilidade conformacional de compostos orgânicos e inorgânicos.

 

Homepage do Grupo de Pesquisa

Curriculo (Sistema Lattes - CNPq)

Curriculo (Sistema Researcher ID)

 

Publicações mais recentes:

Braga, C. B. ; Ducati, L. C.; Rittner, R. Experimental and theoretical evaluation on the conformational behavior of L-aspartic acid dimethyl ester and its N-acetylated derivative. RSC Advances: an international journal to further the chemical sciences, v. 5, p. 18013, 2015.

Rodrigues, D. N. S.; Ducati, L. C.; Olivato, P. R.; Dal Colle, M. Conformational Analysis and Electronic Interactions of Some 4--substituted-2-ethylthio-phenylacetates. The Journal of Physical Chemistry. A, v. 119 (16), p. 3823–3832, 2015.

Viesser, R. V.; Ducati, L. C.; Autschbach, J.; Tormena, C. F.. Effects of Stereoelectronic Interactions on the Relativistic Spin-Orbit and Paramagnetic Components of the 13C NMR Shielding Tensors of Dihaloethenes. PCCP. Physical Chemistry Chemical Physics (Print), v. 17, p. 19315-19324, 2015.

Cormanich, R. A. ; Ducati, L. C.; Tormena, C. F.; Rittner, R. Phenylalanine and tyrosine methyl ester intramolecular interactions and conformational analysis by 1H NMR and infrared spectroscopies and theoretical calculations. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy (Print), v. 123, p. 482-489, 2014.

Braga, C. B. ; Ducati, L. C.; Tormena, C. F.; Rittner, R. Conformational Analysis and Intramolecular Interactions of l -Proline Methyl Ester and Its N-Acetylated Derivative through Spectroscopic and Theoretical Studies. The Journal of Physical Chemistry. A, v. 118, p. 1748-1758, 2014.

Pereira, D. H.; Ducati, L. C.; Rittner, R.; Custodio, R. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. Journal of Molecular Modeling (Print), v. 20, p. 2199, 2014

Schuquel, I. T. A.; Ducati, L. C.; Tormena, C. F.; De Freitas, M. P.; De Kowaleswi, D. G. ; Rittner, R.. 13C NMR: nJCH and 1JCC scalar spin-spin coupling constants (SSCCs) for some 3-monosubstituted 2-methylpropenes. Journal of Molecular Structure (Print), v. 1068, p. 170-175, 2014.

Contreras, R. H.; Llorente, T.;Ducati, L. C.; Tormena, C. F. Revisiting NMR Through-Space J FF Spin-Spin Coupling Constants for Getting Insight into Proximate F---F Interactions. The Journal of Physical Chemistry. A, v. 118, p. 5068–5075, 2014