title: Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid.
abstract: 2-(4-Fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid (4-FT) was synthesized through the reaction of 4-fluorobenzaldehyde and l-tyrosine in refluxing EtOH. The structure of 4-FT was verified by measuring 1H NMR, FTIR and Raman. The ground-state geometries were optimized at B3LYP/6-31G**, B3LYP/6-31G*, HF/6-31G** and HF/6-31G* levels without symmetry constrains. The vibrational wavenumbers of 4-FT were calculated at same levels. The scaled spectra using B3LYP methods, which are in a good agreement with the measured spectra, are superior to those calculated using HF methods.
authors.affiliation: Key Laboratory for Chemistry of Low-Dimensional Materials, Jiangsu Province, Chemistry Department, Huaiyin Teachers College, Huaian 223300, People's Republic of China. songyuanzhi@126.com
authors.forename: Yuan-Zhi
authors.initials: YZ
authors.lastname: Song
authors.forename: Min
authors.initials: M
authors.lastname: Ruan
authors.forename: Yong
authors.initials: Y
authors.lastname: Ye
authors.forename: Yue-Ying
authors.initials: YY
authors.lastname: Li
authors.forename: Wei
authors.initials: W
authors.lastname: Xie
authors.forename: Jing
authors.initials: J
authors.lastname: Shen
authors.forename: Ai-Guo
authors.initials: AG
authors.lastname: Shen
mesh_terms: D001593:Benzyl Compounds / Q000032:analysis* / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D011422:Propionates / Q000032:analysis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration
chemical_list: C528393:2-(4-fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid; D001593:Benzyl Compounds; D011422:Propionates