Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate.

FT-IR and FT-Raman spectra of 4-chlorophenyl quinoline-2-carboxylate were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally.

Vibrational spectroscopic and molecular docking study of 4-Methylphenylquinoline-2-carboxylate.

FT-IR and FT-Raman spectra of 4-Methylphenylquinoline-2-carboxylate were recorded and analyzed. The structure of the molecule has been optimized and structural characteristics have been determined by density functional theory. The geometrical parameters (DFT) are in agreement with the XRD results.

2,5-Di-methyl-phenyl quinoline-2-carboxy-l-ate.

In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 78.8 (1)°. The mean plane of the carboxyl-ate group is twisted from the mean planes of the quinoline ring system and phenyl ring by 1.

2-Isopropyl-5-methyl-cyclo-hexyl quinoline-2-carboxyl-ate.

In the title compound, C20H25NO2, the cyclo-hexyl ring adopts a slightly disordered chair conformation. The dihedral angle between the mean planes of the quinoline ring and the carboxyl-ate group is 22.2 (6)°.

3,4-Di-methyl-phenyl quinoline-2-carboxyl-ate.

In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 48.1 (5)°. The mean plane of the carboxyl-ate group is twisted from the mean planes of the latter by 19.