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Determination Of Physical-Chemical Properties Of Titanium Organic Compounds Using Topological Indices; Qspr Techniques

Author: 
Khakpoor, A. A. and Agahi Keshe, B.
Subject Area: 
Physical Sciences and Engineering
Abstract: 

Topological indices are defined based on graph theory and are the constants of graph, which are used to study quantitative structure activity relationship (QSAR) and quantitative structure Properties relationship (QSPR). This graph describes the simplest connection of atoms in a molecule (Zarrabian, 2000). In this article we will randomly choose a number of organic compounds of titanium and calculating four topological indices: Wiener, Harary, Balaban and Randic. Then we try to fit a model to predict the physical and chemical properties of some organic compounds of titanium. To offer this model, the physical and chemical properties of the samples were calculated using the Gaussian software. The results indicate good agreement on the application of topological indices Harary and Randic, to predict the physical and chemical properties.

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