Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid.
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.
Song
Yuan-Zhi
YZ
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
Ruan
Min
M
Ye
Yong
Y
Li
Yue-Ying
YY
Xie
Wei
W
Shen
Jing
J
Shen
Ai-Guo
AG
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
C528393:2-(4-fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid; D001593:Benzyl Compounds; D011422:Propionates