4-氟苯甲醛酪氨酸席夫碱的制备及其振动光谱的密度泛函理论和从头算理论计算的研究

4-氟苯甲醛酪氨酸席夫碱(4-FT)由4-氟苯甲醛和L-酪氨酸钾盐在室温条件下反应制得,4-FT的结构通过1HNMR,FTIR和Raman测试得到确认。分别用密度泛函(DFT,density functional theory)理论的B3LYP(Becke’s three-parameter exchange functional(B3)with Lee,Yang,Parr(LYP))方法和从头算(ab initio)理论的HF(Hartree-Fock)方法,选用标准的6-31G**和6-31G*基组对化合物4-FT的几何构型进行优化。同时分别在B3LYP/6-31G**,B3LYP/6-31G*,HF/6-31G**和HF/6-31G*水平下计算4-FT的振动波数。用密度泛函(DFT)的B3LYP方法计算并校正后的波长数据比用从头算(ab i-nitio)的HF方法计算的结果更与实验数据吻合。

Experimental and Theory study 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 1HNMR,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,respectively.The vibrational wavenumbers of 4-FT were calculated at same level.The scaled theoretical spectra using B3LYP methods,which are in a good agreement with the experimental ones,are superior to those using HF methods.