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Issue 43, 2016
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Isostructural polymorphs: qualitative insights from energy frameworks

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Abstract

Three isostructural polymorphs with two-dimensional and three-dimensional similarities are demonstrated quantitatively from similarity relationship analysis. The similarity dimensions are then visualized and correlated in a novel way via qualitative analysis using ‘energy frameworks’. Two of the three polymorphs with three-dimensional similarities exhibiting identical physical properties have almost equi-energetic crystal structures while the most stable third polymorph exhibits distinct properties. Thereby, structure–property correlations are derived, both quantitatively and qualitatively.

Graphical abstract: Isostructural polymorphs: qualitative insights from energy frameworks

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Publication details

The article was received on 06 Jul 2016, accepted on 10 Oct 2016 and first published on 10 Oct 2016


Article type: Paper
DOI: 10.1039/C6CE01501H
Citation: CrystEngComm, 2016,18, 8497-8505
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    Isostructural polymorphs: qualitative insights from energy frameworks

    K. K. Jha, S. Dutta, V. Kumar and P. Munshi, CrystEngComm, 2016, 18, 8497
    DOI: 10.1039/C6CE01501H

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