AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
Changming Nie, Yaxin Wu, Rongyan Wu, SONGNIAN WEN · Journal of the Chilean Chemical Society · 2012
In this paper, on the basis of the topological index ED m derived from ionicity index matrix, improved distance matrix and branching degree matrix, we proposed the new topological descriptor ED m ΄ by introducing the bond angle into hidden hydrogen graph of molecules and using the geometric distance instead of the sum of bond length between two vertexes.The ED m ΄ describes the molecular structure more accurately, and realizes unique characterization to cis-trans isomers.The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.984-1.000for the boiling point (b.p.), the standard enthalpy of formation ( D f H m θ ), the molar refraction (R m ) and the molar volume (V m ) of some cis-trans isomers for alkenes, are subsequently developed by index ED m ΄.Moreover, the good stability and predictive ability of the models were demonstrated by LOO (leave-one-out) method and RSP (random sampling prediction) method, which further manifests the index ED m ΄ has high potential of wide applications in QSPR study.