新的分子价连接性指数及其应用

A Novel Molecular Valance Connectivity Index and Its Application

提出了一个计算原子特征值δSi的新方法,并由δSi构建了各种分子价连接性指数mSA(A=Y,X),研究了新的分子价连接性指数与碱金属卤化物、卤化硅物理化学性质的相关性。研究表明,碱金属卤化物、卤化硅各种物理化学性质的计算值与实验值之间能很好地符合,更具有广泛性。

The valence deltaδS_i based on the structural characteristic bonding atom i (i.e. the four quantum number N_i and electron number of valence Z_i ect.) and its chemical surroundings (through the considering contribution of adjoining bonding atom j,i.e. family number of periodic table N_i and number of bonding electrons M_i, ect.) of inorganic molecule are defined:δS_i=(m_iZ_i+∑12m_i/N_j)/2n2_i.Based on the adjacency index, two novel molecular connectivity index mSY and mSXwhich shows the inorganic compounds are composed of: mSY =∑∏(δS_i) 0.5_j,mSX=∑∏(δS_i)_j in which 0SY,1SY and0SX,1SX are defined as 0SY =∑ (δS_i) 0.5,1SY =∑ (δS_iδS_j) 0.5 and 0SX =∑ (δS_i),1SX =∑ (δS_iδS_j).0SY,1SY and 0SX,1SX are easy to be calculated and have good discrimination between inorganic compounds. Studies show that choose the distinguishing molecular structure of high and new topological index, the physic meaning is calculated simply and conveniently , which can be well identical between various kinds of physicochemical property predicted values and experimental value