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选取8个典型的二价金属卟啉MP(M=Ca,Mg,Zn,Cu,Ni,Fe,Co,Mn)与三聚氰胺(L)形成轴向金属配合物(L-MP),应用概念密度泛函工具,系统地计算和比较了L键合前后对其结构和反应性质的影响.结果表明:除钙的特别不稳定物外,L配体对其余6种MP的结构影响较小,它们有较高的化学势指数和较低的总化学硬度而趋向配体的解离;与铁卟啉能形成最稳定的轴向配合物,电子由配体N原子流向铁,中心铁的亲核Fukui指数值大于体系里其他原子的Fukui指数,且发生符号改变.在这些典型的赤道键合配合物中,金属M、配体N之间的二级微扰相互作用能,自然电荷布局以及概念密度泛函指数等方面,存在着一系列线性关系.以上结果可为体内三聚氰胺致结石提供新的启示.
Eight typical metalloporphyrins MP (M = Ca, Mg, Zn, Cu, Ni, Fe, Co and Mn) were selected to form axial metal complexes with melamine (L) Functional tools were used to systematically calculate and compare the structure and reaction properties before and after L-bonding. The results show that L ligand has little effect on the structure of the other 6 MPs except calcium, Has a higher chemical potential index and a lower total chemical hardness and tends to dissociate ligands; with iron porphyrin to form the most stable axial complexes, electrons flow from the ligand N atoms to iron, the nucleus of the nucleus The Fukui index value is larger than the Fukui index of other atoms in the system, and the sign change occurs.In these typical equimolar bonding complexes, the second order perturbation interaction energy, natural charge layout and concept Density functional index and other aspects, there is a series of linear relationship.The above results can provide new inspiration for melamine stones in vivo.