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Research Article MOLECULAR STRUCTURE
Hydrogen atoms can be located accurately and precisely by x-ray crystallography

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27 May 2016: Vol. 2, no. 5, e1600192 DOI: 10.1126/sciadv.1600192
Magdalena Woińska
Biological and Chemical Research Centre, Chemistry Department, University of Warsaw, Zwirki i Wigury 101, 02-089 Warszawa, Poland.
Simon Grabowsky
Institut für Anorganische Chemie und Kristallographie, Fachbereich 2–Biologie/Chemie, Universität Bremen, Leobener Str. NW2, 28359 Bremen, Germany.
Paulina M. Dominiak
Biological and Chemical Research Centre, Chemistry Department, University of Warsaw, Zwirki i Wigury 101, 02-089 Warszawa, Poland.
Krzysztof Woźniak
Biological and Chemical Research Centre, Chemistry Department, University of Warsaw, Zwirki i Wigury 101, 02-089 Warszawa, Poland.
Dylan Jayatilaka
School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Perth, Western Australia 6009, Australia.

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Abstract

Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors.

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, which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.

Science Advances

Vol 2, No. 506 May 2016

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Hydrogen atoms can be located accurately and precisely by x-ray crystallography

By Magdalena Woińska , Simon Grabowsky , Paulina M. Dominiak , Krzysztof Woźniak , Dylan Jayatilaka

About the Textual Concepts project

The Textual Concepts project is the product of a collaboration between the Learning and Teaching Directorate, NSW Department of Education and the English Teachers Association NSW.

PROJECT AIMS

  • Create greater clarity about the discipline of English for planning and conceptualprogramming

  • Make visible the understandings about subject English which are embedded in the syllabus

  • Facilitate curriculum transition between stages K-12

  • Create a common understanding of the knowledge and skills of subject English.

The resources were developed over a three year period.

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Contact info

Any questions or suggestions?Please send us an email to:

englishconcepts@det.nsw.edu.au

Copyright © State of NSW, Department of Education 2016