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Modification of the Wiener Index. 2
Feng Yang1, Zhen-Dong Wang, Yun-Ping Huang
1Department of Environmental and Chemical Engineering, Wuhan Institute of Science and Technology, Wuhan, 430073, PR China. fengy@wist.edu.cn
Journal of Chemical Information and Computer Sciences
|September 23, 2003
Summary
A new topological index, W, is introduced, incorporating atomic energy and distance. This index shows strong correlations for predicting chemical properties like formation enthalpy and retention index.
Area of Science:
- * Computational chemistry
- * Quantitative structure-property relationships (QSPR)
Background:
- * Topological indices are crucial for predicting molecular properties.
- * Existing indices often have limitations with complex molecular structures.
Purpose of the Study:
- * To propose a novel topological index (W) that accounts for atomic energy and interatomic distances.
- * To evaluate the applicability of the W index to diverse chemical systems.
Main Methods:
- * Development of a new topological index (W) based on the Wiener Index.
- * Definition of S*(ij) considering valence electron energy (E) and graph distance (R).
- * Application of the W index to predict formation enthalpy and gas chromatography retention index.
Main Results:
- * The W index successfully correlates with the formation enthalpy of methyl halides and halogen-silicon compounds.
- * The W index demonstrates good predictive power for the retention index of hydrocarbons.
- * The index is applicable to systems with multiple bonds and heteroatoms.
Conclusions:
- * The novel W topological index offers a robust method for predicting chemical properties.
- * Its ability to handle complex systems enhances its utility in computational chemistry.
- * The W index shows promise for QSPR studies across organic and inorganic chemistry.