酰基吡唑啉酮双席夫碱配合物的电子结构、成键性与生物活性

Electronic Structures, Bonding Characters and Bioactivities of Acylpyrazolone Bis- Schiff Base Complexes

The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.

The electronic structures of N, N'-bis[(1-phenyl-3-methyl-5-oxo-4-pyrazolinyl) alpha-furylmethylidyne]ethylendiimine (and - o-phenylendiimine), and their complexes of transition metals M (M = Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.