Benchmarking DFT Calculations of 1 H and 13 C Chemical Shifts in Monosubstituted Ferrocenes-Reference-Cited by-同舟云学术

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Benchmarking DFT Calculations of 1 H and 13 C Chemical Shifts in Monosubstituted Ferrocenes

Published:2020-09-09 Issue:4 Volume:121 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Chamkin Aleksandr A.¹^ORCID

Affiliation:

1. A.N. Nesmeyanov Institute of Organoelement Compounds Russian Academy of Sciences Moscow Russia

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.26456

Reference124 articles.

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

2. NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination

3. Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

4. A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts

5. Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

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1. Heteroatom-Bridged Carba[2]ferrocenophanes with a Surprising Chemical Shift Pattern of Cp Protons;Organometallics;2024-05-09

2. NMR Prediction with Computational Chemistry;Enabling Tools and Techniques for Organic Synthesis;2023-08-31

3. DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution;Scientific Reports;2022-10-22

4. The flexibility of periphery enhances the electrochemical reversibility of ferrocenyl-terminated polyphenylene dendrimers;Polymer;2021-07

5. Reactions of Ferrocenium Hexafluorophosphate with P−OR Nucleophiles Give Ring C−H Functionalization or Ring Replacement Products Depending on the Phosphorus Reagent;European Journal of Inorganic Chemistry;2021-04-08

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