The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation-Reference-Cited by-同舟云学术

The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation

Published:2020-04-14 Issue:9 Volume:22 Page:3561-3565
ISSN:1523-7060
Container-title:Organic Letters
language:en
Short-container-title:Org. Lett.

Author:

Marcarino Maribel O.¹,Zanardi María M.²,Sarotti Ariel M.¹^ORCID

Affiliation:

1. Instituto de Quı́mica Rosario (IQUIR, CONICET-UNR) and Facultad de Ciencias Bioquı́micas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, S2002LRK Rosario, República Argentina

2. Facultad de Quı́mica e Ingenierı́a del Rosario, Pontificia Universidad Católica Argentina, Av. Pellegrini 3314, S2002QEO Rosario, Argentina

Funder

Universidad Nacional de Rosario

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.orglett.0c01001

Reference31 articles.

1. Determination of Relative Configuration from Residual Chemical Shift Anisotropy

2. Unequivocal determination of complex molecular structures using anisotropic NMR measurements

3. Application of anisotropic NMR parameters to the confirmation of molecular structure

4. Chasing Molecules That Were Never There: Misassigned Natural Products and the Role of Chemical Synthesis in Modern Structure Elucidation

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