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Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

20 March 2023, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

The application of Hirshfeld atom refinement (HAR) fragmentation method is demonstrated for the refinement of metal-organic framework (MOF) crystal structures. The presented method enables anisotropic refinement of imidazolate hydrogen atoms, as well as complex analysis of solvent disorder within MOF pores. The data used were derived from standard resolution in-house single crystal X-ray diffraction measurements, demonstrating that high quality structural analysis of MOFs no longer requires access to neutron or synchrotron facilities.

Keywords

metal-organic frameworks
MOFs
Hirshfeld atom refinement
X-ray diffraction

Supplementary materials

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Description
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Supporting information
Description
Description of experimental and computational methods, parameters of refined structures, results of periodic DFT calculations.
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Now Published

Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis [opens in a new tab]
Yizhi Xu, Michał Chodkiewicz, Magdalena Woinska, Damian Trzybiński, Ivana Brekalo, Filip Topić, Krzysztof Wozniak, Mihails Arhangelskis journal article
Chemical Communications
Online publication date: 2023

Version History

Mar 20, 2023 Version 1

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-mhr4t
D O I: 10.26434/chemrxiv-2023-mhr4t [opens in a new tab]

Funding

Narodowe Centrum Nauki
2018/31/D/ST5/03619
Narodowe Centrum Nauki
2018/31/B/ST4/02142
European Social Fund
PZS-2019-02-4129
Hrvatska Zaklada za Znanost
PZS-2019-02-4129
Narodowa Agencja Wymiany Akademickiej
PPN/ULM/2020/1/00216

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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