Phosphorus-containing Organic Macromolecules Charge Distribution And Energy

The prediction of charge distribution and energy in moleculescontaining phosphorus elementDeveloping an accurate and economic method to probe the relationship between structures and properties of large molecules is an active and promising research area in nowadays theoretical chemistry. The molecules containing phosphorus element, especially in the nucleic acid , play an important role in vital progress and have been widely used in the fields of organic, biological and medicine. Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method (ABEEM rnr ) , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.