Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them. Distance-based entropy is used to solve a variety of difficulties in biology, chemical graph theory, organic and inorganic chemistry, and other fields. In this article, the characterization of the crystal structure of niobium oxide and a metal-organic framework is investigated. We also use the information function to compute entropies by building these structures with degree-based indices including the -Banhatti indices, the first redefined Zagreb index, the second redefined Zagreb index, the third redefined Zagreb index, and the atom-bond sum connectivity index.
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http://dx.doi.org/10.3390/molecules27206975 | DOI Listing |
J Mol Graph Model
December 2024
School of Mathematics and Statistics, Gansu Center for Applied Mathematics, Lanzhou University, Lanzhou 73000, China. Electronic address:
Porphyrazine and tetrakis porphyrazine are examples of organic compounds with complicated structures of rings. Physicists and chemical researchers have been interested in these structures because of their highly conjugated systems, which lead to peculiar optical and electrical characteristics. These structures are the fundamental components of molecular electronics, sensors, functional materials, and catalysis, among other scientific fields.
View Article and Find Full Text PDFSci Rep
October 2024
Department of Mathematics, Addis Ababa University, Addis Ababa, Ethiopia.
This work uses rational curve fitting models to investigate the complex link between topological indices and entropy metrics in calcium hydroxide networks. Entropy measurements shed light on the complexity and disorder of these networks, whereas topological indices are essential instruments for comprehending the structural characteristics of chemical substances. Our goal is to find new patterns and connections by merging these two fields, improving materials science's prediction capacity.
View Article and Find Full Text PDFSci Prog
January 2024
Department of Engineering Science and Mathematics, Energy Engineering Division, Lulea University of Technology, Lulea, Sweden.
High hardness, low friction coefficient and chemical resistance are only a few of the exceptional mechanical qualities of diamond. Diamonds can be artificially created to have different levels of conductivity, or they can be single, micro or nanocrystalline and highly electrically insulating. It also has high biocompatibility and is famous for being mechanically robust.
View Article and Find Full Text PDFHeliyon
July 2024
Energy Engineering Division, Department of Engineering Science and Mathematics, Lulea University of Technology, Lulea, 97187, Sweden.
Gold is generally considered a noble metal since it is inherently inert in its bulk state. However, gold demonstrates reactivity when it is in its ionic state. The inherent inertness of bulk gold has resulted in its widespread recognition as a vital raw material in various biomedical processes.
View Article and Find Full Text PDFJ Biomol Struct Dyn
November 2024
The Islamia University Bahawalnagar Campus, Bahawalnagar, Pakistan.
Topological indices relate chemical structure to chemical reactivity, physical properties, and biological activity. Quantitative structure-activity relationships (QSPR) are mathematical models proposed for the correlation of various types of chemical reactivity, biological activity, and physical properties with topological indices/entropies. In this article, we have proposed the QSPR between the ve-degree of end vertices of edge based entropies and the physiochemical properties of benzene derivatives.
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