Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts-Reference-Cited by-同舟云学术

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

Published:2020 Issue:11 Volume:11 Page:2987-2992
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Widdifield Cory M.¹²³⁴^ORCID,Farrell James D.⁵⁶⁷⁸^ORCID,Cole Jason C.⁹¹⁰¹¹^ORCID,Howard Judith A. K.¹¹²¹³¹¹^ORCID,Hodgkinson Paul¹¹²¹³¹¹^ORCID

Affiliation:

1. Department of Chemistry

2. Oakland University

3. Rochester

4. USA

5. Institute of Physics

6. Chinese Academy of Sciences

7. Beijing 100190

8. People's Republic of China

9. Cambridge Crystallographic Data Centre

10. Cambridge CB2 1EZ

11. UK

12. Durham University

13. Durham DH1 3LE

Abstract

DFT optimisation often resolves conflicting crystal structure determinations, with NMR shifts helping in cases where optimisation diverges to different structures.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/C9SC04964A

Reference34 articles.

1. The Cambridge Structural Database

2. Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations

3. Structure validation in chemical crystallography

4. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

5. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

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