Enchev, V. published the artcileTautomersim of nitrogen-unsubstituted pyrazolones (hydroxypyrazoles): MNDO and MNDO + CI study of carbon-substituted tautomers, Application In Synthesis of 27412-71-1, the main research area is pyrazolone hydroxypyrazole tautomerism MO quantum chem; heat formation hydroxypyrazole pyrazolone tautomer; dipole moment hydroxypyrazole pyrazolone tautomer; polarizability hydroxypyrazole pyrazolone tautomer; ionization potential hydroxypyrazole pyrazolone tautomer; substituent effect hydroxypyrazole pyrazolone tautomer.
The heats of formation, dipole moments, polarizabilities and ionization potentials of 96 compounds, eight theor. possible tautomeric forms of N-unsubstituted pyrazolones (hydroxypyrazoles) and 11 of their C-substituted derivatives, are calculated by means of the MNDO method, with and without CI. The MNDO + CI results for the relative stabilities are in agreement with the available exptl. data. They present that in all cases the most stable in the vapor phase are hydroxypyrazole forms, excepting 3- and 4-Ph substituted compounds, among which the most stable are the 2-pyrazolin-5-one and 1-pyrazolin-3-one forms, resp. The influence of the substituents on the quantities characterizing the electronic structure is discussed.
Journal of Molecular Structure: THEOCHEM published new progress about Dipole moment. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Application In Synthesis of 27412-71-1.
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics