Maurya, R. C. published the artcileSynthesis, characterization, thermal behavior, and DFT aspects of some oxovanadium(IV) complexes involving ONO-donor sugar Schiff bases, Safety of 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, the publication is Journal of Coordination Chemistry (2014), 67(18), 3084-3106, database is CAplus.
Seven new Schiff base complexes of oxovanadium(IV), [VO(L)(H2O)], where H2L = N-(41-benzoylidene-31-methyl-11-phenyl-21pyrazolin-51-one)-glucosamine (H2bmpph-gls), N-(41-butyrylidene-31-methyl-11-phenyl-21-pyrazolin-51-one)glucosamine (H2bumpph-gls), N-(31-methyl-11-phenyl-41-iso-valerylidene-21-pyrazolin-51-one)-glucosamine (H2iso-vmpph-gls), N-(31-methyl-11-phenyl-41-propionylidene-21-pyrazolin-51-one)-glucosamine (H2pmpph-gls) , N-(41-iso-butyrylidene-31-methyl-11-phenyl-21-pyrazolin-51-one)-glucosamine(H2iso-bumpph-gls) N-(41-acetylidene-31-methyl-11phenyl-21-pyrazolin-51-one)-glucosamine (H2ampph-gls), and N-(31-methyl-11-phenyl-41-valerylidene-21-pyrazolin-51-one)-glucosamine (H2vmpph-gls), were synthesized by the reaction of VOSO4.5H2O and the said ligands in aqueous ethanol. The resulting complexes were characterized from elemental anal., vanadium determination, molar conductance, magnetic measurements, thermogravimetric (TG) anal., IR, electronic mass, and ESR studies. The thermal decomposition processes of one representative complex is discussed, and the order of reaction (n) and the activation energies (Ea) were calculated from TG and differential TG curves. Mol. geometry optimizations, mol. surface electrostatic potentials, vibrational frequency calculations, bond lengths, bond angles and dihedral angles, and natural at. charges obtained by natural bond orbital and Mulliken population anal. and calculations of mol. energies, HOMO and LUMO were performed with the Gaussian 09 software package using d. functional theory methods with Becke3-Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional and the standard 6-311G() basis set for (ampph-glsH2) and LANL2DZ basis set for one of its complexes, [VO(ampph-gls)(H2O)]. No imaginary frequency was found in the optimized model compounds, and hence it ensures that the mol. is in the lowest point of the potential energy surface, i.e., an energy min. Finally calculated results were applied to simulate IR spectra which show good agreement with observed spectra. Based on exptl. and theor. data, suitable square pyramidal structures are proposed for these complexes.
Journal of Coordination Chemistry published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, Safety of 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics