Computational aspects of entropy measures for metal organic frameworks

ABSTRACT

A form of porous polymeric material known as metal-organic frameworks is made up of metal ions connected by organic bridging ligands. Entropy is used as a complexity indicator for graphs and is regarded as the graph's structural information content. The graph entropies have evolved into information-theoretic variables for computing the structure information of chemical graphs. The potential use in chemistry of the graph entropy portion has gained the attention of the research community. In this article, we investigate the explicit expressions of graph entropies for two categories of metal organic frameworks (MOFs) named as, $M_1\mathrm{TPyP}-M_2$ (TPyP= 5, 10, 15, 20-tetrakis (4-pyridyl) porphyrin and $M_1,M_2$= Fe and Co) MOFs and butylated hydroxytoluene-(BHT-) based metal-organic (M= Co, Fe, Mn, Cr) (MBHT) frameworks. we compute some numeric values for certain graph entropies in Tables. In the last, we present a comprehensive graphic comparison of our new results.

GRAPHICAL ABSTRACT

KEYWORDS:

• Metal organic frameworks
• graph entropies
• graphical comparison

Disclosure statement

No potential conflict of interest was reported by the author(s).