Quality testing analysis of Ve‐degree based entropies by using benzene derivatives

• Published in: International journal of quantum chemistry 2023-09, Vol.123 (17), p.n/a
• Main Authors: Hui, Zhi‐hao, Rauf, Abdul, Naeem, Muhammad, Aslam, Adnan, Saleem, Areesha Vania
• Format: Article
• Language: English
• Subjects: Benzene; benzene derivatives; Chemical compounds; Chemical properties; Chemistry; Critical pressure; Enthalpy; Entropy (Information theory); entropy measures; Graph theory; Graphs; Henrys law; Hydrocarbons; Melting points; Molecular structure; Physical chemistry; Physical properties; Physiochemistry; physio‐chemical characteristics; QSPR; Quantum physics; Set theory; Topology; Ve‐degree
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27146

A topological index, also known as a connectedness index, is a numerical characteristic of chemical structure that is computed by using its molecular graph in theoretical chemistry. In quantitative structure‐activity relationships (QSARs), which relate a molecule's chemical structure to its physical and chemical properties, topological indices are employed. The graph entropies with topological indices were inspired by Shannon's entropy concept and became the information‐theoretic quantities for measuring the structural information of chemical graphs. The theory of graphs is useful in determining the relationship between specific properties of chemical structures using different graph entropy measures. Through these entropies, many physical and chemical characteristics, such as melting point, energy generation, Henry's Law, and molar mass of chemical compounds, can be calculated. For this, the quantitative structure‐property relationship (QSPR) models are designed using ve‐degree‐based entropies to examine some physical properties of benzene derivatives. For the computation of entropies, a Maple‐based program is developed. The QSPR study is performed using SPSS and linear regression techniques. In this work, we have observed that the redefined third Zagreb entropy, the Balaban entropy, and the Randic entropy are the best predictors. The physiochemical characteristics, namely Henry's Law and critical pressure, can be predicted by Randic entropy and Balaban entropy, respectively. The redefined third Zagreb entropy can predict four other properties: enthalpy, molar mass, π‐electronic energy, and molecular weight. Topological indices and graph entropies are used in theoretical chemistry to quantify a molecule's structure and predict its properties. In a study on benzene derivatives, degree‐based entropies were employed to develop quantitative structure‐property relationship (QSPR) models. The redefined third Zagreb entropy, Balaban entropy, and Randic entropy were found to be the best predictors for different properties. These techniques provide valuable insights into the relationships between chemical structure and physical characteristics, enabling the prediction of properties like Henry's Law, critical pressure, enthalpy, molar mass, and molecular weight.