On the tautomerization reaction 2-pyridone*2-hydroxypyridine: an ab initio study
نویسندگان
چکیده
The reaction 2-pyridone (PY) e 2-hydroxypyridine (HP) has been studied as a prototype of tautomerism of heteroaromatic compounds. Geometrical structures and relative energies of the two tautomers as welt as of the transition state (TS) for the intramolecular hydrogen transfer have been obtained using ab initio methods with different basis sets. Correlation energy is introduced through configuration interaction within a double-zeta basis set plus polarization functions. Analytical second derivatives are also calculated to obtain the harmonic frequencies.
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