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Screening polymorphism in Ni(II) metal-organic framework: Experimental observations, Hirshfeld surface analyses and DFT studies

Abstract

A new polymorph of 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 (termed as “form-II”) is characterized by single-crystal X-ray diffraction, and its structural comparison with previous polymorph (termed as “form-I”) is reported. The new form-II (space group Pbca) is not only a conformational polymorph, but 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 used a combination of density functional theory (DFT) and the quantum theory of “atoms in molecules” (QTAIM) calculations.

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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, 2017, Accepted Manuscript
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    Screening polymorphism in Ni(II) metal-organic framework: Experimental observations, Hirshfeld surface analyses and DFT studies

    S. K. Seth, A. Bauza and A. Frontera, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE01991B

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