A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes-Reference-Cited by-同舟云学术

A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes

Published:2014 Issue:52 Volume:4 Page:27290-27296
ISSN:2046-2069
Container-title:RSC Adv.
language:en
Short-container-title:RSC Adv.

Author:

Gryff-Keller Adam¹²³,Szczeciński Przemysław¹²³

Affiliation:

1. Department of Chemistry

2. Warsaw University of Technology

3. 00-664 Warszawa, Poland

Abstract

Carbon-13 isotropic shielding constants and C–F spin–spin coupling constants for fluorobenzene, 3- and 4-dimethylaminofluorobenzene as well as for their tricarbonylchromium complexes have been calculated using DFT methods.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/RA/C4RA01249F

Reference39 articles.

1. Arene—chromium tricarbonyl complexes: Bonding and behaviour

2. Chromium arene complexes in organic synthesis

3. Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate

4. Theoretical DFT studies of chromium tricarbonyl complexes with polycyclic aromatic ligands

5. Haptotropic rearrangement in tricarbonylchromium complexes of 2-aminobiphenyl and 4-aminobiphenyl

Cited by 15 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. Catalyst-free nucleophilic substitution of hydrogen in quinoline rings by acylethynylpyrroles: stereoselective synthesis of 2-(E-2-acylethenylpyrrolyl)quinolines;New Journal of Chemistry;2024

2. Properties of 3-fluoroprop-2-enoic acids, chemical shifts and indirect spin-spin coupling constants: A DFT study;Journal of Molecular Structure;2023-07

3. Computational protocols for the 19F NMR parameters. Part 2: Fluorobenzenes;Journal of Fluorine Chemistry;2023-02

4. The pitfalls of using J_HF spin–spin coupling constants to infer hydrogen bond formation in organofluorine compounds;Chemical Communications;2023

5. Rotation‐Inversion Isomerization of Tertiary Carbamates: Potential Energy Surface Analysis of Multi‐Paths Isomerization Using Boltzmann Statistics;ChemPhysChem;2022-10-27