【摘要】 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。更多还原

【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 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.更多还原