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

作者：Sacoman Torquato da Silva Bruno Henrique; Marana Naiara Leticia; Mafud Ana Carolina; da Silva Filho Luiz Carlos^*

来源：Structural Chemistry, 2014, 25(1): 327-337.

DOI：10.1007/s11224-013-0297-y

• Tetrahydroquinoline derivatives
• Theoretical study
• NMR
• Chemical shifts calculations
• Poravov adducts

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.

• 出版日期2014-2