He, Dingsheng’s team published research in Journal of Physical Chemistry A in 118 | CAS: 4551-69-3

Journal of Physical Chemistry A 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, Category: pyrazoles-derivatives.

He, Dingsheng published the artcileImpact of Lewis Base on Chemical Reactivity and Separation Efficiency for Hydrated Fourth-Row Transition Metal (II) Complexes: An ONIOM DFT/MM Study, Category: pyrazoles-derivatives, the publication is Journal of Physical Chemistry A (2014), 118(16), 2984-2994, database is CAplus and MEDLINE.

In this paper, two-layer ONIOM combinations of high-level quantum mechanics (QM) and inexpensive mol. mechanics (MM) are successfully used to investigate the structural characters of metal (M, all the transition metals in the fourth period)-H2O-Lewis base (A–) complexes. Global and local descriptors of chem. reactivity and selectivity from conceptual d. functional theory are employed to show the properties of the active complexes of M(H2O)2A2 and to study the effect of the Lewis base for the separation of transition metal ions. It is shown that chem. potential, hardness, electrophilicity, as well as the dual and multiphilic descriptors are adequate for characterizing the global and local reactivity trends of the M(H2O)2A2 complex. It is found that the reactivity is well localized at the metallic center in M(H2O)2A2 and the dual descriptor (ΔfM(r)) can also be used to characterize the directional attack of the electrophile and nucleophile except for the selectivity of the reaction. On the basis of the values of ωM and Δsk, and the sign of ΔfM(r), the selectivity of the nucleophilic reagent (R–) for M(II) in M(H2O)2A2 (from high to low) follows this order: Cu(II) > Ni(II) > Co(II) > Fe(II) ≫ Mn(II) > Zn(II) > Cr(II). The Lewis base (A–) improves chem. reactivity and selectivity because of changing the reaction path and forming an intermediate, which possesses the higher antibonding character and the larger HOMO/LUMO gap. NBO or AIM ALL anal. and Frontier orbital theory results presented here provided more theor. support for the above reactivity and selectivity studies.

Journal of Physical Chemistry A 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, Category: pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics