Guanidinium and hydrogen carbonate rosette layers: Distance and degree topological indices, Szeged-type indices, entropies, and NMR spectral patterns

Abstract

Supramolecular chemistry explores non-covalent interactions between molecules, and it has facilitated the design of functional materials and understanding of molecular self-assembly processes. We investigate a captivating class of supramolecular structures, the guanidinium and hydrogen carbonate rosette layers. These rosette layers are composed of guanidinium cations and carbonate anions, exhibiting intricate hydrogen-bonding networks that lead to their unique structural properties. Topological and entropy indices unveil the connectivity and complexity of the structures, providing valuable insights for diverse applications. We have developed the cut method technique to deconstruct the guanidinium and hydrogen carbonate rosette layers into smaller components and obtain the distance, Szeged-type and entropy measures. Subsequently, we conducted a comparative analysis between topological indices and entropies which contributes to a deeper understanding of the structural complexity of these intriguing supramolecular systems. We have derived the degree based topological indices and entropies of the underlying rosette layers. Furthermore, our computations reveal several isentropic structures associated with degree and entropy indices. We have employed distance vector sequence-based graph theoretical techniques in conjunction with symmetry-based combinatorial methods to enumerate and construct the various NMR spectral patterns which are demonstrated to contrast the isomers and networks of the rosettes.

Keywords

• Supramolecular chemistry
• Guanidinium and hydrogen carbonate rosette layer
• Distance-degree based topological indices
• Szeged and degree-type entropies measures
• Proton, 13C, 14N, 17O NMR spectra