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- W2348624338 abstract "Based on the experiments, using ab initio HF/6-31G(d) method, Schiff base 4[ (2-hydroxyphenyl) imino] -2-pentanone was studied theoretically. The geometry, electron structure, IR spectroscopic property and dipole moment were calculated. The isomerization equilibrium was also analyzed with thermodynamics and kinetics. The result shows: (l) As for the geometry and electron, imine-enol mode is more stable than enamine-ketone mode because of stronger hydrogen bond and lager conjugate system. (2) As for the polarity of the molecular, enamine-ketone mode has stronger dipole moment, so it has stronger intermolecular force and can exist in crystal easily. (3) The isomerization equilibrium that enamine-ketone mode changed into imine-enol is supported by thermodynamics, but because of big activation energy, the isomerization equilibrium is a kinetic stable system. Analysis is given to the reason why the existence of polarity solvent can make the isomerization equilibrium process. The above results are all in accord with the experiments." @default.
- W2348624338 created "2016-06-24" @default.
- W2348624338 creator A5056986683 @default.
- W2348624338 date "2001-01-01" @default.
- W2348624338 modified "2023-09-23" @default.
- W2348624338 title "Ab Initio Research of Organic Ligand Shiff Base 4-[(2-Hydroxyphenyl)Imino]-2-Pentanone" @default.
- W2348624338 hasPublicationYear "2001" @default.
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