Jump to main content
Jump to site search


Screening polymorphism in a Ni(II) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

Author affiliations

Abstract

A new polymorph of a 1D Ni(II) polymer with iminodiacetic acid (IDA), namely diaquaiminodiacetatonickel(II) [Ni(C4H5NO4)(H2O)2]n, is discovered one decade after the X-ray characterization of the other polymeric polymorph. The new polymorph (named form-II) is characterized by single-crystal X-ray diffraction, and its structural comparison with the previous polymorph (named form-I) is reported. The new form-II (space group Pbca) not only is a conformational polymorph, but it also exhibits packing polymorphism with the already known P21ca crystal form of the polymer. The intermolecular interactions generate distinct packing features in the two forms. The present study reports a detailed analysis of Hirshfeld surfaces and fingerprint plots, facilitating a comparison of intermolecular interactions in the supramolecular architectures. Moreover, the differences in the H-bonding networks of the polymorphs have been analysed using a combination of density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) calculations.

Graphical abstract: Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

Back to tab navigation

Supplementary files

Publication details

The article was received on 16 Nov 2017, accepted on 21 Dec 2017 and first published on 22 Dec 2017


Article type: Paper
DOI: 10.1039/C7CE01991B
Citation: CrystEngComm, 2018, Advance Article
  •   Request permissions

    Screening polymorphism in a Ni(II) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

    S. K. Seth, A. Bauzá and A. Frontera, CrystEngComm, 2018, Advance Article , DOI: 10.1039/C7CE01991B

Search articles by author

Spotlight

Advertisements