Studying thermodynamic properties of linear acenes molecules \((C_{4n+2}H_{2n+4})\) using hyper-Zagreb index. (English) Zbl 1495.05036
Summary: Let \(G=(V,E)\) be a simple connected graph with the vertex and edge sets respectively, \(V(G)\) and \(E(G)\). The hyper-Zagreb index of \(G\) is defined as \(HM(G)=\sum_{uv\in E(G)}(d_u+d_v)^2\) over all edges \(uv\) of \(G\), where \(d_u\) denotes the degree of the vertex \(u\) of \(G\). In this paper, we calculate hyper-Zagreb index, for organic linear Acenes molecules \((C_{4n+2}H_{2n+4})\). Furthermore, we find a relationship between topological indices based on the number of rings and prediction the thermodynamic properties of Acenes family such as electron affinity, bond and gap energy by using Topological Indices Method (TIM).
MSC:
| 05C09 | Graphical indices (Wiener index, Zagreb index, Randić index, etc.) |
| 05C92 | Chemical graph theory |
| 05C35 | Extremal problems in graph theory |
| 05C07 | Vertex degrees |
| 92E10 | Molecular structure (graph-theoretic methods, methods of differential topology, etc.) |
Keywords:
electron affinity energy; energy of bond; gap energy; hyper-Zagreb index; phenacenes; acenesReferences:
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