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Citation: Xu Lu, Zhong Fei. Method of Topological Indices in Quantitative Study of Structure Property/Activity Relationships[J]. Chinese Journal of Applied Chemistry, ;1997, 14(6): 26-29. shu

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 Date: 3 March 1997
Available Online: 16 July 1997

The a_N-index based on the quantum theory performs well but it can only be used for saturated hydrocarbons. An extended a_N-index called the general a_N-index has been developed and a new scheme for its calculation is adapted to obtain a set of parameters of orbital interactions. The general a_N-index can be used for almost all kinds of organic compounds including those containing heteroatoms and multiple bonds. The procedure for computing the general a_N-index is described and some examples of applications of the general aN-index are given in the paper.
- general a_N-index,
- CNDO/2,
- QSPR
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