Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree-Fock calculations.

摘要: Abstract The vibrational frequencies of three substituted 4-thioflavones in the ground state have been calculated using Hartree–Fock and density functional method (B3LYP) with 6-31G* 6-31+G** basis sets. structural analysis shows that there exists H-bonding selected compounds hydrogen bond lengths increase augment conjugate parameters substituent group on benzene ring. A complete assignment aided by theoretical harmonic wavenumber was proposed. spectrograms for FT-IR spectra title constructed. In addition, it is noted show significant activity against Shigella flexniri. Several electronic properties thermodynamic were also calculated.