Chinese Journal of Applied Chemistry ›› 1997, Vol. 0 ›› Issue (6): 26-29.

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Method of Topological Indices in Quantitative Study of Structure Property/Activity Relationships

Xu Lu, Zhong Fei   

  1. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022
  • Received:1997-03-03 Revised:1997-07-16 Published:1997-12-10 Online:1997-12-10

Abstract: The aN-index based on the quantum theory performs well but it can only be used for saturated hydrocarbons. An extended aN-index called the general aN-index has been developed and a new scheme for its calculation is adapted to obtain a set of parameters of orbital interactions. The general aN-index can be used for almost all kinds of organic compounds including those containing heteroatoms and multiple bonds. The procedure for computing the general aN-index is described and some examples of applications of the general aN-index are given in the paper.

Key words: general aN-index, CNDO/2, QSPR