Entropies Via Various Molecular Descriptors of Layer Structure of <i>H</i>₃<i>BO</i>₃

Abstract

Entropy is essential. Entropy is a measure of a system’s molecular disorder or unpredictability, since work is produced by organized molecular motion. Entropy theory offers a profound understanding of the direction of spontaneous change for many commonplace events. A formal definition of a random graph exists. It deals with relational data’s probabilistic and structural properties. The lower-order distribution of an ensemble of attributed graphs may be used to describe the ensemble by considering it to be the results of a random graph. Shannon’s entropy metric is applied to represent a random graph’s variability. A structural or physicochemical characteristic of a molecule or component of a molecule is known as a molecular descriptor. A mathematical correlation between a chemical’s quantitative molecular descriptors and its toxicological endpoint is known as a QSAR model for predictive toxicology. Numerous physicochemical, toxicological, and pharmacological characteristics of chemical substances help to foretell their type and mode of action. Topological indices were developed some 150 years ago as an alternative to the Herculean, and arduous testing is needed to examine these features. This article uses various computational and mathematical techniques to calculate atom–bond connectivity entropy, atom–bond sum connectivity entropy, the newly defined Albertson entropy using the Albertson index, and the IRM entropy using the IRM index. We use the subdivision and line graph of the H3BO3 layer structure, which contains one boron atom and three oxygen atoms to form the chemical boric acid.

Keywords

• entropies via various molecular descriptors
• <i>H</i>₃<i>BO</i>₃ layer structure
• subdivision of <i>H</i>₃<i>BO</i>₃
• line graph of <i>H</i>₃<i>BO</i>₃