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Issue 11, 2020
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Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

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Abstract

Alternative (‘repeat’) determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction methods. Of the 3132 structure pairs considered, over 20% exhibited local structural differences exceeding 0.25 Å. In most cases (about 83%), structural optimisation using density functional theory (DFT) resolved the differences. Many of the cases where distinct and chemically significant structural differences remained after optimisation involved differently positioned hydroxyl groups, with obvious implications for the correct description of hydrogen bonding. 1H and 13C chemical shifts from solid-state NMR experiments are proposed as an independent methodology in cases where DFT optimisation fails to resolve discrepancies.

Graphical abstract: Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

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Supplementary files

Article information


Submitted
02 Oct 2019
Accepted
10 Feb 2020
First published
24 Feb 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 2987-2992
Article type
Edge Article

Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

C. M. Widdifield, J. D. Farrell, J. C. Cole, J. A. K. Howard and P. Hodgkinson, Chem. Sci., 2020, 11, 2987
DOI: 10.1039/C9SC04964A

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