The application of topological indices in ether QSPR research
Dan Ye · Journal of Shaanxi University of Technology · 2013
Ether compounds are mainly composed of C,H,O,according to the characteristic of the structure of ethers bones composed of oxygen atom and carbon atoms,and combining with the impact of atomic electronegativity on compound's properties,we take the ratio of atomic electronegativity between oxygen atom and carbon atom as the distance of the key of C—O in ethers compounds,we set up ether molecules distance matrix and vertex adjacency matrix,and a new matrix is constructed using the product of two matrices,the characteristic value of the new matrix is T,combining with ethers molecules edge adjacency matrix and incidence matrix characteristic value B and C,ethers molecular branching degree P as well as the ethers molecules containing carbon atom number n,using those factors to study the octanol / water partition coefficient(Kow) and solubility(S) in topology,that has obtained good correlation.The regression correlation coefficients are 0.993.