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Powder crystallography by combined crystal structure prediction and high-resolution1H solid-state NMR spectroscopy

Powder crystallography by combined crystal structure prediction and high-resolution1H solid-state NMR spectroscopy
Powder crystallography by combined crystal structure prediction and high-resolution1H solid-state NMR spectroscopy
A fast method for crystal structure determination using crystal structure prediction and solid-state 1H NMR is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ensemble of predicted crystal structures for powdered thymol, comparison between experimental and calculated 1H solid-state isotropic NMR chemical shifts is sufficient to determine which predicted structure corresponds to the powder under study. The same approach using proton?proton spin-diffusion data is successful and can be used for cross-validation.
0002-7863
2564-2566
Salager, Elodie
8776b252-7c73-487d-aac7-11e482c5f12a
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Stein, Robin S.
e093e861-84ad-49b6-975e-564c74fbbdc9
Pickard, Chris J.
b221ee8f-4093-4601-91a0-82d010ed07e2
Elena, Bénédicte
7ea76e4a-21e1-4a4c-b3fd-d7473cbfccb5
Emsley, Lyndon
3234816a-24e9-44a0-b134-70c09de78257
Salager, Elodie
8776b252-7c73-487d-aac7-11e482c5f12a
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Stein, Robin S.
e093e861-84ad-49b6-975e-564c74fbbdc9
Pickard, Chris J.
b221ee8f-4093-4601-91a0-82d010ed07e2
Elena, Bénédicte
7ea76e4a-21e1-4a4c-b3fd-d7473cbfccb5
Emsley, Lyndon
3234816a-24e9-44a0-b134-70c09de78257

Salager, Elodie, Day, Graeme M., Stein, Robin S., Pickard, Chris J., Elena, Bénédicte and Emsley, Lyndon (2010) Powder crystallography by combined crystal structure prediction and high-resolution1H solid-state NMR spectroscopy. Journal of the American Chemical Society, 132 (8), 2564-2566. (doi:10.1021/ja909449k).

Record type: Article

Abstract

A fast method for crystal structure determination using crystal structure prediction and solid-state 1H NMR is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ensemble of predicted crystal structures for powdered thymol, comparison between experimental and calculated 1H solid-state isotropic NMR chemical shifts is sufficient to determine which predicted structure corresponds to the powder under study. The same approach using proton?proton spin-diffusion data is successful and can be used for cross-validation.

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Published date: 5 February 2010
Organisations: Chemistry

Identifiers

Local EPrints ID: 340208
URI: http://eprints.soton.ac.uk/id/eprint/340208
ISSN: 0002-7863
PURE UUID: 1bfa114d-3844-4262-b873-fa1761ca338c
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 15 Jun 2012 08:58
Last modified: 10 Dec 2019 01:36

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Contributors

Author: Elodie Salager
Author: Graeme M. Day ORCID iD
Author: Robin S. Stein
Author: Chris J. Pickard
Author: Bénédicte Elena
Author: Lyndon Emsley

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