Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids
الموضوعات : Journal of Physical & Theoretical Chemistry
Fatemeh Shafiei
1
(Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran)
الکلمات المفتاحية: Topological indices, logP, Monocarboxylic acid, QSPR,
ملخص المقالة :
It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure activity relationship (QSAR) studies and quantitative structure property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitutionpurporting for correlation of chemical structure with various physical properties, chemical reactivityor biological activity. Graph theory is a delightful playground for the exploration of proof techniquesin Discrete Mathematics and its results have applications in many areas of sciences. One of the usefulindices for examination of structure- property relationship is Randic' index. In this study isrepresented the relationship between the Randic', Balaban and Szeged indices and Harary numbers tothe octanol-water partition coefficient (logP) of monocarboxylic acids (C2- C20) are established, andthen, some useful topological indices for examination of the structure- property relationship arepresented.
