Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid.
The molecular structure, vibrational frequencies and infrared intensities of the 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid were calculated by the HF and DFT methods using 6-31G(d) basis set. The FT-infrared spectra have been measured for the title compound in the solid state. We obtained 11 stable conformers for the title compound, however the Conformer 1 is approximately 3.88 kcal/mol more stable than the Conformer 11. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of the Conformer 1. The harmonic vibrations computed of this compound by the B3LYP/6-31G(d) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using VEDA 4 program.
Arslan
Hakan
H
Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343 Mersin, Turkey. arslanh@mersin.edu.tr
Algül
Oztekin
O
Onkol
Tijen
T
D052160:Benzothiazoles / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D011422:Propionates / Q000138:chemical synthesis / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
C531918:3-(6-benzoyl-2-oxo-2,3-dihydro-2-benzothiazol-3-yl)propanoic acid; D052160:Benzothiazoles; D011422:Propionates; C029658:propionic acid