APPLICATIONS OF A NEW TOPOLOGICAL INDEX EDm IN SOME ALIPHATIC HYDROCARBONS

作者：Nie, Changming^*; Wu, Yaxin; Wu, Rongyan; Jiang, Saihong; Zhou, Congyi

来源：Journal of Theoretical and Computational Chemistry, 2009, 8(1): 19-45.

DOI：10.1142/S0219633609004447

• Topological descriptor
• ionicity index matrix
• improved distance matrix
• branching degree matrix

A novel index EDm based on ionicity index matrix, improved distance matrix, and branching degree matrix is used to describe the structural information of the molecule and realizes unique characterization of the molecular structures. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.99-1.00 for standard enthalpy of formation (Delta H-f(m)theta), standard entropy (S-m(theta)), molar volume (V-m), and molar refraction (R-m) of alkanes, alkenes, and alkynes, are subsequently developed using the index EDm. The leave-one-out (LOO) method and random sampling prediction (RSP) method demonstrate the models to be statistically significant and reliable. Compared with other published topological descriptors, the index EDm has many advantages such as zero degeneracy, better simulation, and so on. Furthermore, the models of solubility and octanol-water partition coefficient are built with satisfied results, which further manifests the superiority and wide application of this index.

• 出版日期2009-2
• 单位南华大学