Melamine Metal(Ⅱ)-Porphyrin Complexes.doc

Structure, Spectroscopy, and Reactivity Properties of Melamine Metal(Ⅱ)-Porphyrin Complexes: A DFT、TD-DFT and Conceptual DFT Study (a Department of chemistry, Taizhou College, Linhai Zhejiang , P.R.China 317000; Abstract Porphyrin is a key cofactor of hemoproteins. Its complex with divalent metal cations such as Fe, Mg and Mn is an important category of compounds in biological systems, serving as the reaction center for a number of life essential processes. By employment of density functional theory (DFT) and Conceptual DFT approaches, structure and reactivity properties of (melamine)n-M-porphyrin complexes are systematically studied for a selection of divalent metal cations with M = Mg, Ca, , Mn, Co, Ni, Cu, Zn, and n = 0, 1, and 2. Metal selectivity and specificity of porphyrin is investigated from the perspective of both structural and reactivity properties. Quantitative structure and reactivity relationships have been discovered between bonding interactions, charge distributions, and DFT chemical reactivity descriptors. These results are beneficial to our understanding of chemical reactivity and metal cation specificity for heme-containing enzymes and other metalloproteins alike.Melamine and melamine metal complexes are both important pre-compounds of induced stones in humen body The idea to combine the computationally investigated in this work. By employment of density functional theory(DFT), conceptual DFT, and time-dependent DFT approaches, structure, spectroscopy, and reactivity properties of melamine(L) and its metal complexes(ML, M=Ca, Mg, Fe, Cu, Zn, Ni) are systematically studied for as election of divalent metal ions.We found that ML are structurally and spectroscopically different from their precursors and ML are more reactive in electrophilic and nucleophilic reactions. A few quantitative linear/exponential relationships have been discovered between bonding interactions, charge distributions, and DFT chemical reactivity indices.These results are impl