Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Zahid Raza; Micheal Arockiaraj; Aravindan Maaran; S Ruth Julie Kavitha; Krishnan Balasubramanian

doi:10.1021/acsomega.3c00825

Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

ACS Omega. 2023 Mar 29;8(14):13371-13383. doi: 10.1021/acsomega.3c00825. eCollection 2023 Apr 11.

Authors

Zahid Raza¹, Micheal Arockiaraj², Aravindan Maaran², S Ruth Julie Kavitha², Krishnan Balasubramanian³

Affiliations

¹ Department of Mathematics, College of Sciences, University of Sharjah, Sharjah 27272 United Arab Emirates.
² Department of Mathematics, Loyola College, Chennai 600034, India.
³ School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287-1604, United States.

Abstract

Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs.