Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations.
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.
Erdogdu
Y
Y
Department of Physics, Ahi Evran University, 40040, Kirsehir, Turkey. yusuferdogdu@gmail.com
Unsalan
O
O
Sajan
D
D
Gulluoglu
M T
MT
D047309:Flavones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D019265:Spectroscopy, Near-Infrared; D013059:Spectrum Analysis, Raman
C551258:6-chloroflavone; D047309:Flavones