Jump to main content
Jump to site search

Issue 22, 2019
Previous Article Next Article

Understanding structural flexibility of the paddle-wheel Zn-SBU motif in MOFs: influence of pillar ligands

Author affiliations

Abstract

Structural parameters and energies of secondary building units (SBUs) in Zn2(C8H4O4)2·C6H12N2 have been examined with DFT and CCSD(T) methods. The SBU structure exhibits flexibility due to close energies of formation of its D4h, D4, and D2d forms. The potential energy surfaces (PESs) calculated for these systems testify that the presence of pillar ligands with negatively charged nitrogens (NCH or DABCO) can lead to almost barrier-free transitions between structural SBU forms. The mobility regions of the SBU motif have been determined.

Graphical abstract: Understanding structural flexibility of the paddle-wheel Zn-SBU motif in MOFs: influence of pillar ligands

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 May 2019, accepted on 21 May 2019 and first published on 22 May 2019


Article type: Paper
DOI: 10.1039/C9CP02483B
Phys. Chem. Chem. Phys., 2019,21, 11977-11982

  •   Request permissions

    Understanding structural flexibility of the paddle-wheel Zn-SBU motif in MOFs: influence of pillar ligands

    M. R. Ryzhikov and S. G. Kozlova, Phys. Chem. Chem. Phys., 2019, 21, 11977
    DOI: 10.1039/C9CP02483B

Search articles by author

Spotlight

Advertisements