ab Initio Calculation on Tautomerism of Pyrazolin-5-ones
ab Initio Calculation on Tautomerism of Pyrazolin-5-ones
摘要
The relative stability of tautomers on pyrazolin-5-ones in gas phase and in solution is studied theoretically by STO-6-31G** +CI ab initio method and the reaciton field continuum model. the results obtained in our work are more reasonable than those by other theoretical methods and agree well with experiments.
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