Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

Daniel M. Dawson; Zhipeng Ke; Frederick M. Mack; Rachel Doyle; Giulia P. M. Bignami; Iain A. Smellie; Michael Buehl; Sharon E. Ashbrook

doi:10.1039/C7CC05098D

Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

Daniel M. Dawson, Zhipeng Ke, Frederick M. Mack, Rachel Doyle, Giulia P. M. Bignami, Iain A. Smellie, Michael Buehl, Sharon E. Ashbrook

Research output: Contribution to journal › Article › peer-review

Abstract

We present a strategy for predicting the unusual ¹H and ¹³C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although ¹H-¹³C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.

Original language	English
Pages (from-to)	10512-10515
Journal	Chemical Communications
Volume	53
Issue number	76
Early online date	29 Aug 2017
DOIs	https://doi.org/10.1039/C7CC05098D
Publication status	Published - 28 Sept 2017

Access to Document

10.1039/C7CC05098D

Dawson-2017-Calculation-and-ChemComm-AAM
© 2017 the Author(s). This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1039/C7CC05098D
Accepted author manuscript, 714 KB
oximes_chemcomm_SIAccepted author manuscript, 3.01 MB

NMR Crystallography: Collaborative Computational Project in NMR Crystallography - Collaborative Agreement
Ashbrook, S. E. (PI)
EPSRC
1/04/15 → 31/03/20
Project: Standard

Calculation and Experimental Measurement of Paramagnetic NMR Parameters of Phenolic Oximate Cu(II) Complexes (dataset)
Dawson, D. M. (Creator), Ke, Z. (Creator), Mack, F. M. (Creator), Doyle, R. A. (Creator), Bignami, G. P. M. (Creator), Smellie, I. A. (Creator), Buehl, M. (Creator) & Ashbrook, S. E. M. (Creator), University of St Andrews, 28 Sept 2017
DOI: 10.17630/9061ace0-88fb-4a55-a1eb-05e020f369fd
Dataset

File

Cite this

@article{84b96cd82acb42829284a6b4fd94b7a0,

title = "Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes",

abstract = "We present a strategy for predicting the unusual 1H and 13C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1H-13C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.",

author = "Dawson, {Daniel M.} and Zhipeng Ke and Mack, {Frederick M.} and Rachel Doyle and Bignami, {Giulia P. M.} and Smellie, {Iain A.} and Michael Buehl and Ashbrook, {Sharon E.}",

note = "This work was supported by the EPSRC through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1. SEA would also like to thank the Royal Society and Wolfson Foundation for a merit award. MB would like to thank EaStCHEM and the School of Chemistry for support and access to a computer cluster maintained by Dr. H. Fr{\"u}chtl. ZK gratefully acknowledges a scholarship from the China Scholarship Council. For research data supporting this publication see DOI: http://dx.doi.org/10.17630/9061ace0-88fb-4a55-a1eb-05e020f369fd.",

year = "2017",

month = sep,

day = "28",

doi = "10.1039/C7CC05098D",

language = "English",

volume = "53",

pages = "10512--10515",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "76",

}

TY - JOUR

T1 - Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

AU - Dawson, Daniel M.

AU - Ke, Zhipeng

AU - Mack, Frederick M.

AU - Doyle, Rachel

AU - Bignami, Giulia P. M.

AU - Smellie, Iain A.

AU - Buehl, Michael

AU - Ashbrook, Sharon E.

N1 - This work was supported by the EPSRC through the Collaborative Computational Project on NMR Crystallography (CCP-NC), via EP/M022501/1. SEA would also like to thank the Royal Society and Wolfson Foundation for a merit award. MB would like to thank EaStCHEM and the School of Chemistry for support and access to a computer cluster maintained by Dr. H. Früchtl. ZK gratefully acknowledges a scholarship from the China Scholarship Council. For research data supporting this publication see DOI: http://dx.doi.org/10.17630/9061ace0-88fb-4a55-a1eb-05e020f369fd.

PY - 2017/9/28

Y1 - 2017/9/28

N2 - We present a strategy for predicting the unusual 1H and 13C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1H-13C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.

AB - We present a strategy for predicting the unusual 1H and 13C shifts in NMR spectra of paramagnetic bisoximato copper(II) complexes using DFT. We demonstrate good agreement with experimental measurements, although 1H-13C correlation spectra show that a combined experimental and theoretical approach remains necessary for full assignment.

U2 - 10.1039/C7CC05098D

DO - 10.1039/C7CC05098D

M3 - Article

SN - 1359-7345

VL - 53

SP - 10512

EP - 10515

JO - Chemical Communications

JF - Chemical Communications

IS - 76

ER -

Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(II) complexes

Abstract

Access to Document

Fingerprint

Projects

NMR Crystallography: Collaborative Computational Project in NMR Crystallography - Collaborative Agreement

Datasets

Calculation and Experimental Measurement of Paramagnetic NMR Parameters of Phenolic Oximate Cu(II) Complexes (dataset)

Cite this