Szegedski topološki indeksi in učinkovitost prerezne metode: primer melemskih struktur

The Szeged index is a bond-additive topological descriptor that quantifies each bond\u27s terminal atoms based on their closeness sets which is measured by multiplying the number of atoms in the closeness sets. Based on the high correlation between the Szeged index and the physico-chemical properties of chemical compounds, Szeged-like indices have been proposed by considering closeness sets with bond counts and other mathematical operations like addition and subtraction. As there are many ways to compute the Szeged-like indices, the cut method is predominantly used due to its complexity compared to other approaches based on algorithms and interpolations. Yet, we here analyze the usefulness of the cut method in the case of melem structures and find that it is less effective when the size and shape of the cavities change in the structures.Szegedski indeks je topološki deskriptor, ki kvantificira končne atome vsake vezi na podlagi njihovih množic bližine, ki se merijo s številom atomov v množicah bližine. Na podlagi visoke korelacije med szegedskim indeksom in fizikalno-kemijskimi lastnostmi kemičnih spojin so bili predlagani podobni indeksi in sicer z upoštevanjem množic bližine, štetjem vezi ter drugimi matematičnimi operacijami, kot sta seštevanje in odštevanje. Ker obstaja veliko načinov za izračun szegedskih indeksov, se prerezna metoda pretežno uporablja zaradi svoje kompleksnosti v primerjavi z drugimi pristopi, ki temeljijo na algoritmih in interpolacijah. Tukaj analiziramo uporabnost prerezne metode v primeru melemskih struktur in ugotavljamo, da je manj učinkovita, če se v strukturah spremenita velikost in oblika votlin

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

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