Jump to main content
Jump to site search


Understanding the role of linker flexibility in soft porous coordination polymers

Author affiliations

Abstract

Soft porous coordination polymers are a new class of materials that have the potential to combine favorable features of metal–organic polyhedra (MOP) and frameworks (MOFs) with those of soft materials: permanent porosity and chemical specificity with processability and optical, electronic, and mechanical responses. Fundamental studies are needed to guide the future technological applications of these materials. We employ topologically-based algorithms to generate crystalline structures in the fcu topology and use classical molecular modeling to calculate their mechanical properties. The generated crystals used dimetal paddlewheel based MOP with cuboctahedral topology [M2(bdc)2]12 (M = Co, Cu, Rh, and Zn; bdc = 1,3-benzenedicarboxylate) as the nodes and 1,4-diazabicyclo[2.2.2]octane (DABCO), bipyridine, 1,4-bis(imidazol-1-ylmethyl)benzene (bix), 4,4′-bis(imidazol-1-ylmethyl)biphenyl (bibPh), and 1,1′-(1,12-dodecanediyl)bis[1H-imidazole] (bidod) as the linkers. Structures containing DABCO or bipyridine are found to have bulk moduli approximately an order of magnitude higher than those containing bix, bibPh, or bidod. The differences in mechanical properties are associated with the linker flexibility, as evidenced by free energy calculations on the radius of gyration of the linkers. We also calculate free energies as a function of radius of gyration of chosen nanoparticles.

Graphical abstract: Understanding the role of linker flexibility in soft porous coordination polymers

Back to tab navigation

Supplementary files

Publication details

The article was received on 03 Sep 2019, accepted on 11 Oct 2019 and first published on 15 Oct 2019


Article type: Paper
DOI: 10.1039/C9ME00117D
Mol. Syst. Des. Eng., 2020, Advance Article

  •   Request permissions

    Understanding the role of linker flexibility in soft porous coordination polymers

    Y. J. Colón and S. Furukawa, Mol. Syst. Des. Eng., 2020, Advance Article , DOI: 10.1039/C9ME00117D

Search articles by author

Spotlight

Advertisements