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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives

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Sacoman Torquato da Silva, Bruno Henrique [1] ; Marana, Naiara Leticia [1] ; Mafud, Ana Carolina [2] ; da Silva-Filho, Luiz Carlos [1]
Total Authors: 4
[1] POSMAT Sao Paulo State Univ, UNESP, Lab Organ Synth & Catalysis, BR-17033360 Bauru, SP - Brazil
[2] Univ Sao Paulo, Inst Phys Sao Carlos IFSC, Sao Carlos, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: STRUCTURAL CHEMISTRY; v. 25, n. 1, p. 327-337, FEB 2014.
Web of Science Citations: 5

The tetrahydroquinoline derivatives can be easily synthesized through Povarov reaction and have several important biological activities. This work describes a comparative study for the unequivocal assignment of molecular structure of different tetrahydroquinoline derivatives, through a complete analysis of NMR 1D and 2D NMR spectra (H-1, C-13, COSY, HSQC, and HMBC), and the correlation this data with theoretical calculations of energy-minimization and chemical shift (delta), employing the theory level of DFT/B3LYP with set of the cc-pVDZ basis. For these derivatives the experimental analyses and the theoretical model adopted were sufficient to obtain a good description of its structures, and these results can be used to assign the structure of various others tetrahydroquinoline derivatives. (AU)

FAPESP's process: 11/04006-8 - Preparation and structural characterization of niobium chiral complexes, using alcohols terpenic chiral as ligands
Grantee:Naiara Letícia Marana
Support Opportunities: Scholarships in Brazil - Master
FAPESP's process: 10/18022-2 - Studies about the use of niobium compounds in multicomponent reactions
Grantee:Luiz Carlos da Silva Filho
Support Opportunities: Regular Research Grants
FAPESP's process: 11/15186-7 - Synthesis of tetrahydroquinolines derivatives by Multicomponent Povarov reaction catalysed by niobium pentaethoxide and its chiral derivatives.
Grantee:Bruno Henrique Sacoman Torquato da Silva
Support Opportunities: Scholarships in Brazil - Master