Study of the Acene Thermodynamic Properties using ISI Index

Parts manufacturing in nanoscale and investigating their properties involve some limitations, and in some cases, it is practically impossible; therefore, scholars have recently focused on micro-parts in natural scale, which has led to the advent of the field of nanostructures. Phenacenes with formula C۴n+۲H۲n+۴ is a family of organic molecules which have received a lot of attention in nanoscale. However, investigating the Thermodynamic properties is highly expensive, especially when there are more than ۶ loops.The present study was conducted in order to predict the Thermodynamic properties of phenacenes family using Topological Indices Method (TIM). Topological index is a numeral molecular graph which is referred to as molecular graph. This number indicates some molecular properties. One of the topological indices is RRR which is investigated and measured in phenacenes family. Afterwards, by calculating boiling point, melting point, heat of formation, and Gibbs energy for some members of this family and comparing them with data provided by valid articles, we could propose an appropriate model to predict some thermodynamic properties of this family.

Keywords:

Nanostructures , Gibbs Energy , Heat of Formation , Acenes , Nanostructures , ISI index