Hoeppner, F. D. published the artcileMO calculations for photographic dye development. VIII, Quality Control of 14580-22-4, the publication is Journal fuer Signalaufzeichnungsmaterialien (1975), 3(1), 75-7, database is CAplus.
The total 蟺 electronic energy, calculated using HMO-NBI formalism, was plotted versus the torsion angle, 胃. For R = H, a single min. in the total energy of I and II occurred at 胃鈭?0掳 while for III, the min. occurred at 胃鈭?5掳. The tautomer stability increased in the order III < I < II. For R = Cl, the potential curve showed two min. for each tautomer form, one at 胃 = 30-40掳 and the other at 胃 = 120-130掳, with a relatively high potential barrier; the relative stability of the tautomer did not change for R = Cl.
Journal fuer Signalaufzeichnungsmaterialien published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C10H9ClN2O, Quality Control of 14580-22-4.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics