原子-键电负性均衡方法中的σπ模型及应用

带有双键或共轭双键的化合物可进行加成、氧化和聚合等反应,在有机、生物和制药等领域用途广泛．密度泛函理论下的电负性均衡方法在研讨分子电荷分布和反应性等方面有独特优势［１～４］．在电负性均衡方法中,Ｍｏｒｔｉｅｒ［１］的电负性均衡方法引人注目,但其未考虑分子中化学键的存在．Ｇｈｏｓｈ［２］的半经验电负性均衡方法考虑了化学键电荷,但键电荷取值假定太简单,只能处理双原子分子．Ｙａｎｇ［３,４］等的原子－键电负性均衡方法同时考虑了分子中原子和化学键的存在,取得令人满意的结果．至今尚无人明确地考虑双键的结构…     

Metal cations toxicity: An inorganic interpretation

Chemical hardness is one of the useful parameters giving information about the toxic nature of the structures. In the present work, absolute chemical hardness imparted to the science by Pearson, the hydration enthalpies, the element's electronegativity, as calculated by Batsanov (using the force constants of the bonds), the calculated electrostatic charge on the hydrated cations, the absolute radii for the metals and the effective nuclear charges, were correlated with available toxicology data for a series of metal cations (namely Hg²⁺, Cd²⁺, Cu²⁺ and K⁺) in order to obtain, from a physicochemical point of view, a better understanding of the deleterious actions of metal cations on living organisms. A series of linear curves and empirical equations were obtained, providing a convincing picture of the correlation toxicity-physical inorganic chemistry.