Statistical analysis of topological indices in linear phenylenes for predicting physicochemical properties using...

Area of Science:

• Computational Chemistry
• Cheminformatics
• Physical Chemistry

Background:

• Quantitative Structure-Property Relationship (QSPR) models link molecular structure to physicochemical properties.
• Topological indices offer a computational approach to predict these properties, reducing the need for extensive laboratory testing.
• Benzenoid hydrocarbons are a fundamental class of organic compounds with diverse applications.

Purpose of the Study:

• To establish a QSPR model for predicting the physical properties of benzenoid hydrocarbons.
• To identify significant mev-degree and mve-degree-based topological indices for property prediction.
• To develop a computational tool for calculating these indices and their correlations.

Main Methods:

• Development of a program using Maple software for computing mev-degree and mve-degree-based topological indices.
• Utilizing SPSS software to establish correlations between computed indices and physical properties.
• Analysis of specific indices including sum-connectivity, atom bond connectivity, Randić, and Zagreb indices.

Main Results:

• The mve-degree-based sum-connectivity and atom bond connectivity indices, along with mev-degree-based Randić and Zagreb indices, demonstrated significant predictive power.
• Specific indices were found to accurately predict properties such as molar refractivity, boiling point, LogP, enthalpy, molecular weight, Gibb's energy, pie-electron energy, and Henry's law constant.
• The study successfully computed these indices for linear [n]-phenylene structures.

Conclusions:

• The developed QSPR models provide a reliable and efficient method for predicting the physicochemical properties of benzenoid hydrocarbons.
• The identified topological indices serve as valuable descriptors for molecular property prediction in computational chemistry.
• This approach offers a cost-effective alternative to experimental methods for property determination.