Studies Of Charge Distributions In MPc (M=Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺) Complexes By Using ABEEM Model

According to density functional theory, the electron density of a system determines all properties of the system. So accurate calculating the charge distribution in molecular system plays an important role in explaining and predicting its structure and properties. Recently, the metal phthalocyanines Metal=(Fe, Co, Ni, Cu, Zn) complexes and their derivatives have been studied in fundamental research and applied research to the fields of electrochemistry, photochemistry, photophysics, photocatalysis, biochemistry and so on, which cause more and more attention. Thus it seems very important to accurately calculate charge distribution of complexes. Conventional ab initio methods are hard to apply to large molecular systems, particularly including transition metal ionic systems. Therefore developing an accurate and economic method to probe into the properties of large molecules is a promising research area in current theoretical chemistry. We have built and developed an atom-bond electronegativity equalization model (ABEEM) on the basis of density functional theory and electronegativity equalization principle. Through regression and least-squares optimization, the parameters of atoms and bonds in complex ionic systems are determined. By these parameters, the charge distributions of iron(II), cobalt(II), nickel(II),copper(II),zinc(II)complexes are calculated. The results of calculation may be well relevant to those of ab initio method. Compared to ab initio method the time of calculation is very short.