Relativistic topological and spectral characteristics of zeolite SAS structures

Abstract

Zeolite SAS is a novel microporous zeotype material known as magnesioaluminophosphate with small pores and large cavities. The framework morphology of SAS is an excellent choice for isomorphic substitution to incorporate various types of metal ions into its pores, offering it distinct acidic and redox characteristics. Zeolite SAS type materials are receiving significant attention due to diverse applications in catalysis, iron exchange, environmental remediation and gas separation. A recent study shows that the SAS type materials remove, reduce or retard the adsorption of toxins, especially in water. In order to explore the structural characteristics of zeolite SAS and enhance its possible applications in QSPR and QSAR investigations, we employ graph theoretical techniques to derive the exact analytical formula of Wiener, Szeged, Mostar and degree type topological indices, which contain various information on molecules that can be useful in describing the physicochemical and biological properties of the materials. Furthermore we obtain the vertex partitions and spectral characteristics which in turn can aid in the interpretation of ESR and NMR spectral features as well as in relative comparisons of structures and their stabilities.