On Rational Curve Fitting between Topological Indices and Entropy Measures for Graphite Carbon Nitride

Abstract

Due to its metal-free and visible-light responsive nature, as well as attractive electrical band structure and excellent physicochemical stability, graphitic carbon nitride has become a new multidisciplinary research hot point. In the field of environmental remediation and energy applications, this interesting semiconductor conjugated polymer is regarded as a viable material for capturing clean and unlimited solar energy. We Used information entropy introduced by Shannon to measure the complexity of the underlying graph. Configuration entropy of glass-forming liquids or thermodynamic entropy of enzyme-substrate complexations are examples of thermodynamic entropy used in molecular dynamics investigations on complex chemical systems.

In this article, we computed some degree-based entropies calculated from topological indices. The numerical and graphical depiction of computed results was combined with curve fitting between calculated information entropies and topological indices. The underlying framework is built on topological indices, which provide a full picture of potentially important features that could be beneficial in structural modification of (g-$C_3{N}_4$) for certain applications.

Keywords:

• Entropy
• topological indices
• general Randi$\stackrel{’}{c}$ index
• atomic bond connectivity index
• geometric arithmetic index
• Zagreb type indices
• graphite carbon nitride g-$C_3{N}_4$