Hydrogen-bonded frameworks for molecular structure determination

Yuantao Li, Sishuang Tang, Anna Yusov, James Rose, André Nyberg Borrfors, Chunhua T. Hu, Michael D. Ward

Research output: Contribution to journalArticle

Abstract

Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks that form crystalline inclusion compounds with target molecules in a single-step crystallization, complementing the crystalline sponge method that relies on diffusion of the target into the cages of a metal-organic framework. The peculiar properties of the host frameworks enable rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, typically without disorder and accompanying solvent, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers. An ever-expanding library of organosulfonates provides a toolkit of frameworks for capturing specific target molecules for their structure determination.

Original languageEnglish (US)
Article number4477
JournalNature Communications
Volume10
Issue number1
DOIs
StatePublished - Dec 1 2019

Fingerprint

Molecular Structure
X-Ray Diffraction
Molecular structure
Hydrogen
molecular structure
Molecules
Guanidine
Porifera
hydrogen
Crystallization
Sulfur
Single crystals
Libraries
Crystalline materials
Metals
inclusions
molecules
X ray diffraction analysis
single crystals
diffraction

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Hydrogen-bonded frameworks for molecular structure determination. / Li, Yuantao; Tang, Sishuang; Yusov, Anna; Rose, James; Borrfors, André Nyberg; Hu, Chunhua T.; Ward, Michael D.

In: Nature Communications, Vol. 10, No. 1, 4477, 01.12.2019.

Research output: Contribution to journalArticle

Li Y, Tang S, Yusov A, Rose J, Borrfors AN, Hu CT et al. Hydrogen-bonded frameworks for molecular structure determination. Nature Communications. 2019 Dec 1;10(1). 4477. https://doi.org/10.1038/s41467-019-12453-6
Li, Yuantao ; Tang, Sishuang ; Yusov, Anna ; Rose, James ; Borrfors, André Nyberg ; Hu, Chunhua T. ; Ward, Michael D. / Hydrogen-bonded frameworks for molecular structure determination. In: Nature Communications. 2019 ; Vol. 10, No. 1.
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