Computation of Entropy Measures for Metal-Organic Frameworks

Muhammad Imran, Abdul Rauf Khan, Mohamad Nazri Husin, Fairouz Tchier, Muhammad Usman Ghani, Shahid Hussain

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Entropy is a thermodynamic function used in chemistry to determine the disorder and irregularities of molecules in a specific system or process. It does this by calculating the possible configurations for each molecule. It is applicable to numerous issues in biology, inorganic and organic chemistry, and other relevant fields. Metal–organic frameworks (MOFs) are a family of molecules that have piqued the curiosity of scientists in recent years. They are extensively researched due to their prospective applications and the increasing amount of information about them. Scientists are constantly discovering novel MOFs, which results in an increasing number of representations every year. Furthermore, new applications for MOFs continue to arise, illustrating the materials’ adaptability. This article investigates the characterisation of the metal–organic framework of iron(III) tetra-p-tolyl porphyrin (FeTPyP) and CoBHT (CO) lattice. By constructing these structures with degree-based indices such as the K-Banhatti, redefined Zagreb, and the atom-bond sum connectivity indices, we also employ the information function to compute entropies.

Original languageEnglish
Article number4726
JournalMolecules
Volume28
Issue number12
DOIs
Publication statusPublished - Jun 2023

Keywords

  • CoBHT (CO)
  • FeTPyP
  • K-Banhatti entropies
  • atom-bond sum connectivity entropy
  • calculations
  • metal-organic framework
  • molecular graph
  • redefined Zagreb entropies
  • topological indices

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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