title: Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio Hartree-Fock calculations.
abstract: The vibrational frequencies of three substituted 4-thioflavones in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G* and 6-31+G** basis sets. The structural analysis shows that there exists H-bonding in the selected compounds and the hydrogen bond lengths increase with the augment of the conjugate parameters of the substituent group on the benzene ring. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The theoretical spectrograms for FT-IR spectra of the title compounds have been constructed. In addition, it is noted that the selected compounds show significant activity against Shigella flexniri. Several electronic properties and thermodynamic parameters were also calculated.
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China. lorna639@126.com
authors.forename: Xiao-Hong
authors.initials: XH
authors.lastname: Li
authors.forename: Xiang-Ru
authors.initials: XR
authors.lastname: Liu
authors.forename: Xian-Zhou
authors.initials: XZ
authors.lastname: Zhang
mesh_terms: D004583:Electrons; D047309:Flavones / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D017550:Spectroscopy, Fourier Transform Infrared; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014732:Vibration
chemical_list: D047309:Flavones