Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
الموضوعات : Journal of Physical & Theoretical Chemistry
fatemeh shafiei
1
(Department of Chemistry, Science Faculty, Arak Branch, Islamic Azad University,
Arak, Iran)
الکلمات المفتاحية: Monocarboxylic acid, Keywords: Topological indices, QSPR, Graph theory,
ملخص المقالة :
Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a topological concept rather than a geometrical concept of fixed geometry, and hence Euclidean metric lengths, angles and three-dimensional spatial configurations have no meaning. One of the useful indices for examination of structure- property relationship is Randic' index. In this study, the relationship between the Randic'(1X), Balaban (J) and Szeged (Sz) indices and Harary numbers (H) to the thermal energy (Eth), heat capacity (Cv) and entropy(S) of monocarboxylic acids (C2- C20) are established. The thermodynamic properties are taken from HF level using the ab initio 6-31 G basis sets from the program package Gussian 98. Then, some useful topological indices for examination of the structure- property relationship are presented.
