D F T S t u d y o f K i n e t i c a n d T h e r m o d y n a m i c Parameters of Tautomerism in 4 −acyl Pyrazolone
作者： H. Mohammadi , S. A. Aslanzadeh , H. Tavakol
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摘要: In the present work, DFT calculations are employed to obtain optimized structures of 4� acyl pyrazolone tautomers (19 tautomers) using B3LYP/6�311++G** calculations. addition, molecular parameters, IR frequencies and relative energies extracted for all tautomers. The existence aromatic ring, keto tautomer (versus enol tautomer), NH bond CH bond) C=N double N=N d ouble stabilizing factors in stabilities Calculation vibrational showed that, accordance with reported values, intramolecular hydrogen (existed some decreased value OH frequency. solvent effects on calculated. acetone, tetrahydrofurane chloroform (in solvents, except water) were relatively same as those gas phase. a nearly good relationship is found between dipole moments their 7G solv chloroform. This relation shows that by increasing moment, absolute amount increases.
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