Crystal structure of ethyl (2S)-9-meth-oxy-2-methyl-4-oxo-3,4,5,6-tetra-hydro-2H- 2,6-methano-benzo[g][1,3,5]oxa-diazocine-11-carboxyl-ate.

In the title compound, C15H18N2O5, the meth-oxy-phenyl ring makes a dihedral angle of 84.70 (12)° with the mean plane of the tetra-hydro-pyrimidin-2(1H)-one ring. Both the pyran and tetra-hydro-pyrimidin-2(1H)-one rings have distorted envelope conformations with the carboxyl-ate-substituted C atom as the flap.

Synthesis and spectroscopical study of rhodanine derivative using DFT approaches.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of (E)-5-benzylidene-2-thioxothiazolidine-4-one (E5BTTO) have been investigated experimentally and theoretically based on Density Functional Theory (DFT) approach. The FT-Raman and FT-IR spectra of E5BTTO were recorded in solid phase. Theoretical calculations were performed at the DFT level using the Gaussian 03 program.

Synthesis, spectral characterization and density functional theory exploration of 1-(quinolin-3-yl)piperidin-2-ol.

The experimental and theoretical vibrational frequencies of a newly synthesized compound, namely 1-(quinolin-3-yl)piperidin-2-ol (QPPO) are analyzed. The experimental FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The optimized molecular structure, vibrational assignments of QPPO have been investigated experimentally and theoretically using Gaussian03W software package.