S. Yun
2003
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Journal
Journal of Tianjin Normal University
Abstract
A new Zn(II) mononuclear complex with tris(benzimidazol2ylmethyl)amine (NTB) was synthesized with stoichiometry of ZnNTB·(NO3)2·DIPY·DMF (DIPY: 4,4'dipyridyl). The crystal structure was determined by using Xray diffraction method. The results showed that this complex belonged to the triclinic system, space group was P1 with a=0.985 6(3) nm, b=1.265 5(4) nm, c=1.596 5(5) nm, α=81.714(5)o,β=76.601(5)o,γ=81.504(5)o,V=1.903 2(10) nm3, Dc=1.442 g/cm3, Z=2, F(000)=856, μ= 0.712 mm-1. This complex had certain biological activity by means of classical pyrogallol autoxidation and its pI50 was 4.21. So it was called a model compound of superoxide dismutase (SOD). A quantum chemisry calculation using G98 with B3LYP/LanL2DZ basis sets was performed for the compound of C37H36N12O7Zn. The molecular orbital energies, atomic net charges, some frontiermolecular orbital components and population(%) were obtained. The results showed that the compound was able to inhibit superoxide radical and was consonant with the result of biological activity assay.