An improved statistical approach for conformational analysis from 13C NMR chemical shifts-Reference-Cited by-同舟云学术

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An improved statistical approach for conformational analysis from 13C NMR chemical shifts

Published:2021-10 Issue: Volume:217 Page:104416
ISSN:0169-7439
Container-title:Chemometrics and Intelligent Laboratory Systems
language:en
Short-container-title:Chemometrics and Intelligent Laboratory Systems

Author:

Cotos-Yáñez Tomás R.,Pérez-González Ana,Iglesias Beatriz^ORCID,Muñoz Luis

Funder

Ministerio de Economía, Industria y Competitividad, Gobierno de España

Agencia Estatal de Investigación

Ministerio de Economía y Competitividad

European Regional Development Fund

Publisher

Elsevier BV

Subject

Spectroscopy,Process Chemistry and Technology,Computer Science Applications,Software,Analytical Chemistry

Reference20 articles.

1. Remarks on GIAO-DFT predictions of 13C chemical shifts;Dybiec;Magn. Reson. Chem.,2009

2. Development of a 13C NMR chemical shift prediction procedure using B3LYP/cc-pVDZ and empirically derived systematic error correction terms: a computational small molecule structure elucidation method;Xin;J. Org. Chem.,2017

3. Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products;Cimino;Magn. Reson. Chem.,2004

4. Conformational analysis from statistical treatment of 13C NMR chemical shifts;Cotos-Yáñez;Chemometr. Intell. Lab. Syst.,2015

5. Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability;Smith;J. Am. Chem. Soc.,2010

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