Enhancing the utility of 1JCH coupling constants in structural studies through optimized DFT analysis-Reference-Cited by-同舟云学术

Enhancing the utility of 1JCH coupling constants in structural studies through optimized DFT analysis

Published:2019 Issue:41 Volume:55 Page:5781-5784
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Buevich Alexei V.¹²³⁴⁵^ORCID,Saurí Josep¹²³⁴⁵^ORCID,Parella Teodor⁶⁷⁸⁹^ORCID,De Tommasi Nunziatina¹⁰¹¹¹²¹³^ORCID,Bifulco Giuseppe¹⁰¹¹¹²¹³^ORCID,Williamson R. Thomas¹²³⁴⁵^ORCID,Martin Gary E.¹²³⁴⁵^ORCID

Affiliation:

1. Structure Elucidation Group

2. Analytical Research & Development

3. Merck & Co., Inc.

4. Kenilworth

5. USA

6. Servei de Ressonància Magnètica Nuclear

7. Universitat Autònoma de Barcelona

8. Barcelona

9. Spain

10. Dipartimento di Farmacia

11. Università di Salerno

12. 84084 Fisciano SA

13. Italy

Abstract

High accuracy for DFT-predicted ¹J_CH-couplings can be achieved without ad hoc corrections or empirical scaling by careful selection of the DFT method utilized for geometry optimization and J-coupling calculations.

Funder

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CC/C9CC02469G

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5. Sensitivity of 1JC1-H1 Magnitudes to Anomeric Stereochemistry in 2,3-Anhydro-O-furanosides

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