A Novel Molecular Valance Connectivity Index and Its Application
YU Xun-shuang · Journal of Yangtze University · 2005
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