Teitl: Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR Spectroscopy - data

Dyfyniad
Folli A, Ritterskamp N, Richards E, et al. (2020). Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR Spectroscopy - data. Cardiff University. http://doi.org/10.17035/d.2020.011271657


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Dyddiad dechrau creu'r data: 01.03.2016
Dyddiad gorffen creu'r data: 30.09.2018
Fformat y data: .spc, .par, .m, .out
Meddalwedd ofynnol: Mathworks Matlab including the Easyspin package for EPR/ENDOR spectra simulations.
Alternatively, the raw data files (.spc, .par) can be opened using the Bruker WinEPR proprietary software.

DOI: 10.17035/d.2020.011271657

Disgrifiad

The present dataset contains the electron paramagnetic resonance (EPR) spectra as well as the 1H and 14N Electron Nuclear Double Resonance  (ENDOR) spectra of a series of casiopeinas coordination compounds, i.e. a class of mixed chelate, cationic copper complexes which have well known antineoplastic properties. This magnetic spectroscopic investigation was conducted to evaluate the structural and electronic perturbations induced by differently extended ligands. The EPR spectra contained in this dataset were recorded at three different frequency, X band (ca. 9.5 GHz), Q band (ca. 35 GHz) and W band (ca. 95 GHz), at temperatures varying from 10 to 120 K. The ENDOR spectra were recorded at Q band only at 10 K. In addition, the dataset contains all the output files of density functional theory (DFT) calculations used to predict spin hamiltonian parameters that were then used to simulate the series of EPR and ENDOR spectra recorded. Together with the raw data, the dataset contains the Matlab scripts used to simulate the experimental spectra using the Easyspin toolbox for Matlab.

Research results based upon these data are published at https://doi.org/10.1016/j.jcat.2020.07.016



Allweddeiriau

Casiopeina, Copper complexation, ENDOR, EPR

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-06-10 am 15:24