Cationic metal organic frameworks synthesized from cyclotetraphosphazene linkers with flexible tentacles

22 September 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


MOFs based on group 12 metals, namely, [Zn2(O3PyCP)Cl4] (Zn-O3PyCp), [Cd(O3PyCP)(NO3)2].H2O (Cd-O3PyCp), and [Hg(O3PyCP)Cl2] (Hg-O3PyCp), were synthesized using a novel flexible molecular building block, octakis(3-pyridyloxy)cyclotetraphosphazene (O3PyCP), and group 12 metal salts (ZnCl2, Cd(NO3)2.6H2O, HgCl2). The crystals of each of the cationic frameworks were structurally characterized by single crystal X-ray diffraction, elemental, FT-IR, and thermogravimetrical (TGA) analysis. Due to the flexibility of O3PyCP building block, we were able to observe three distinct cationic frameworks with group 12 metal ions. We performed the atomically detailed simulations to compute H2 adsorption isotherms of the resulting frameworks at a pressure range of 0–1 bar at 77 K. Zn-O3PyCp exhibits the highest H2 uptake capacity (58.42 cm3 STP/g).


Metal organic frameworks
Coordination polymers
H2 adsorption
Cationic frameworks
Flexible ligands

Supplementary materials

Supporting Information of Cationic MOFs
Positive ion MALDI MS of O3PyCP; selected bond lengths (Å) and bond angles (°) for crystal structures; structural properties of complexes; interaction potential parameters used for H2 molecules; interaction potential parameters used for complexes’ atoms; crystal data and refinement parameters for O3PyCp, Zn-O3PyCp, Cd-O3PyCp, and Hg-O3PyCp. CCDC 2161502 (N4P4Cl8 (T-Form) and 1469348-1469351 (O3PyCp, Zn-O3PyCp, Cd-O3PyCp, and Hg-O3PyCp) contain the supplementary crystallographic data for this paper


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