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Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts

Widdifield, Cory; Farrell, James; Cole, Jason; Howard, Judith; Hodgkinson, Paul

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Authors

Cory Widdifield

James Farrell

Jason Cole

Judith Howard



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.

Citation

Widdifield, C., Farrell, J., Cole, J., Howard, J., & Hodgkinson, P. (2020). Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts. Chemical Science, 11(11), 2987-2992. https://doi.org/10.1039/c9sc04964a

Journal Article Type Article
Acceptance Date Feb 10, 2020
Online Publication Date Feb 24, 2020
Publication Date Mar 21, 2020
Deposit Date Feb 11, 2020
Publicly Available Date Apr 2, 2020
Journal Chemical Science
Print ISSN 2041-6520
Electronic ISSN 2041-6539
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 11
Issue 11
Pages 2987-2992
DOI https://doi.org/10.1039/c9sc04964a

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