Insight and performance of LC‐DFT vs DFT in the NMR shielding and chemical shift calculations: Case of CHClCHCF3-Reference-Cited by-同舟云学术

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Insight and performance of LC‐DFT vs DFT in the NMR shielding and chemical shift calculations: Case of CHClCHCF3

Published:2020-08-19 Issue:24 Volume:120 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Holtomo Olivier¹²^ORCID,Motapon Ousmanou²,Nsangou Mama³

Affiliation:

1. Department of Physics, Faculty of Science University of Bamenda Bambili Cameroon

2. Department of Physics, Faculty of Science University of Maroua Maroua Cameroon

3. Department of Physics Higher Teachers' Training College, University of Maroua Maroua Cameroon

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26408

Reference62 articles.

1. Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

2. Computational protocols for calculating 13C NMR chemical shifts

3. GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

4. Relativistic effects and the halogen dependencies in the13C chemical shifts of CH4?nIn, CH4?nBrn, CCl4?nIn, and CBr4?nIn (n=0-4)

5. Electron Coupled Interactions between Nuclear Spins in Molecules

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study;AIP Advances;2023-02-01

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