On Topological Descriptors of Certain Metal-Organic Frameworks

Abstract

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( $\text{M}=\text{Co}$ , Fe, Mn, Cr) (MBHT) frameworks and ${\text{M}}_1\text{TPyP}-{\text{M}}_2$ (TPyP =  $\mathrm{5,10,15,20}$ -tetrakis(4-pyridyl)porphyrin and ${\text{M}}_1,{\text{M}}_2$  = Fe and Co) MOFs.