ML-<i>J</i>-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation-Reference-Cited by-同舟云学术

ML-J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation

Published:2022-05-04 Issue:41 Volume:24 Page:7487-7491
ISSN:1523-7060
Container-title:Organic Letters
language:en
Short-container-title:Org. Lett.

Author:

Tsai Yi-Hsuan¹,Amichetti Milagros¹,Zanardi María Marta²,Grimson Rafael³,Daranas Antonio Hernandez⁴,Sarotti Ariel M.¹^ORCID

Affiliation:

1. Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario 2000, Argentina

2. Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada (INGEBIO), Facultad de Química e Ingeniería del Rosario, Pontificia Universidad Católica Argentina, S2002QEO Rosario, Argentina

3. Instituto de Investigación e Ingeniería Ambiental (IIIA), Universidad Nacional de San Martín (UNSAM) y Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Buenos Aires 1650, Argentina

4. Instituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas (IPNA-CSIC), La Laguna, 38206 Tenerife, Spain

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.orglett.2c01251

Reference24 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond

3. Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights

4. Elucidating the Relative and Absolute Configuration of Organic Compounds by Quantum Mechanical Approaches

5. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

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