The Structural Relationship Between Topological Indices and Some Thermodynamic Properties

Subject Areas : Journal of Physical & Theoretical Chemistry

F. Shafiei ¹ , M. Aghaie ² , K. Zare ³ , H. Aghaie ⁴

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Received: 2015-04-25 Accepted : 2015-04-25 Published : 2007-04-01

Keywords: thermodynamic properties, Topological indices, Alcohol, Graph theory, QSAR, QSPR,

Abstract :

The fact that the properties of a molecule are tightly connected to its structural characteristics is one of the fundamental concepts in chemistry. In this connection, graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So , a novel method for computing the new descriptors to construct a quantitative relation between structure and properties is presented. At first, a brief review on the classical graph theories introduced and, then, the link with molecular similarity is drawn. In the applications section, molecular topological indices are calculated. Afterwards, the molecular descriptors, that include the necessary structural information for properly describtion of system are employed to derive a numerical correlation with thermodynamic properties. Finally, some useful topological indices for examination of the structure-property relationship are presented. In addition, the relationship between the Randic, Wiener, Hosoya , Balaban and Schultz indices and Harary numbers and Distance matrix to the enthalpies of formation, heat capacities, (Cp) , enthalpies of combustion, enthalpies of vaporization and normal boiling points for normal alcohols is established.