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Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts [dataset] Open Access
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 >3000 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.
Descriptions
- Resource type
- Dataset
- Contributors
- Creator:
Widdifield, Cory
1
Data collector: Widdifield, Cory 1
Data curator: Widdifield, Cory 1
Contact person: Hodgkinson, Paul 2
1 Oakland University, USA
2 Durham University, UK
- Funder
-
EPSRC
- Research methods
-
NMR crystallography
- Other description
- Keyword
- Solid-state NMR
crystal structures
structure verification
crystallography
- Subject
- Location
- Language
- Cited in
- doi: 10.1039/c9sc04964a
- Identifier
- ark:/32150/r1pn89d658m
doi:10.15128/r1pn89d658m
- Rights
- Creative Commons Attribution 4.0 International (CC BY)
- Publisher
-
Durham University
- Date Created
-
2019-08-07
File Details
- Depositor
- P. Hodgkinson
- Date Uploaded
- 7 August 2019, 13:08:53
- Date Modified
- 19 February 2020, 10:02:20
- Audit Status
- Audits have not yet been run on this file.
- Characterization
-
File format: zip (ZIP Format)
Mime type: application/zip
File size: 3238148375
Last modified: 2020:02:19 10:13:52+00:00
Filename: Data_Archive.zip
Original checksum: b57874936257c23212efdb7e5a2e97a5
| User Activity | Date |
|---|---|
| User N. Syrotiuk has updated Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts [dataset] | almost 5 years ago |
| User N. Syrotiuk has updated Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts [dataset] | almost 5 years ago |