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A novel (3,4-disfluoro)phenylquione (2F-PQ) was synthesized through the reaction of 3,4-Difluoroaniline and 1,4-benzoquinone. Its structure was verified by 1 H NMR, FTIR and Raman spectra. The ground-state geometries were optimized by using density functional theory (DFT) at B3LYP/6-311G+(d,p), B3PW91/6-311G+(d,p) and MPB3PW91/6-311G+(d,p) level without symmetry constrains, respectively. The...
2-(4-Fluorobenzylideneamino) propanoic acid was synthesized through the reaction of 4-fluorobenzaldehyde and α-alanine in refluxing EtOH. Its structure was verified by 1 H NMR, FTIR and Raman spectroscopy. The ground-state geometries were optimized at B3LYP/6-31G*, B3LYP/6-31+G** and B3LYP/6-31G** level without symmetry constrains. The vibrational wavenumbers of 4-FA were calculated at same...
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 1 H 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...
2-(4-Fluorobenzylideneamino)-3-mercaptopropanoic acid (4-FC) was synthesized through the reaction of 4-fluorobenzaldehyde and l-cysteine in refluxing EtOH. Its structure was verified by 1 H NMR, FT-IR 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...
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