Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 76; no. 2; pp. 130 - 136
• Main Authors: Erdogdu, Y., Unsalan, O., Sajan, D., Gulluoglu, M.T.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 01-07-2010
• Subjects: 6-Chloroflavone; Density functional theory; Flavones - chemistry; Infrared spectra; Models, Molecular; Molecular Conformation; Quantum Theory; Raman Spectra; Spectroscopy, Fourier Transform Infrared; Spectroscopy, Near-Infrared; Spectrum Analysis, Raman; 6-Chloroflavone; Raman Spectra; Density functional theory; Infrared spectra
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2010.02.043

NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers.