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. 2024 Jan 19;10(3):e24814.
doi: 10.1016/j.heliyon.2024.e24814. eCollection 2024 Feb 15.

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

Micheal Arockiaraj  1 , J Celin Fiona  1 , Jessie Abraham  2 , Sandi Klavžar  3   4   5 , Krishnan Balasubramanian  6
Affiliations

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

Micheal Arockiaraj et al. Heliyon. .

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

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

None
Graphical abstract
Figure 1
Figure 1
A unit cell of guanidinium carbonate (GC).
Figure 2
Figure 2
Bi-trapezium type BT-GC(6,4).
Figure 3
Figure 3
Two Θ⁎-classes of the unit cell of guanidinium carbonate.
Figure 4
Figure 4
Special cases of strength weighted graphs (a) K2 (b) K2,m.
Figure 5
Figure 5
Special cases of BT-GC(m,h) carbonate rossette (a) Linear chain L-GC(6) (b) Hexagonal layers H-GC(2) (c) Parallelogram layers P-GC(4).
Figure 6
Figure 6
Degree-entropies of P-GC(h).
Figure 7
Figure 7
Isentropic structures (a) BT-GC(11,3) (b) BT-GC(7,7).
Figure 8
Figure 8
Four GC structures (a) BT-GC(6,2) (b) BT-GC(4,4) (c) BT-GC(5,3) (d) BT-GC(11,1). The first two structures are isomers. Their machine-generated NMR patterns are displayed in Table 9.
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