Teitl: Scandium complexes bearing bis(oxazolinylphenyl)amide ligands: an analysis of their reactivity, solution-state structures and photophysical properties

Dyfyniad
Bennett SD, Pope SJA, Jenkins RL, et al. (2016). Scandium complexes bearing bis(oxazolinylphenyl)amide ligands: an analysis of their reactivity, solution-state structures and photophysical properties. Cardiff University. http://doi.org/10.17035/d.2016.0008424132


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
Dyddiad dechrau creu'r data: 01.10.2009
Dyddiad gorffen creu'r data: 01.07.2015
Fformat y data: FID, ascii
Meddalwedd ofynnol: NMR spectra: NMR data processing package.
DFT output: text file, but 3D visualiser required for 3D viewing.

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 100
DOI: 10.17035/d.2016.0008424132

Disgrifiad

The coordination chemistry of scandium supported by bis(oxazolinylphenyl)amide (R-BOPA) ligands is reported. The R-BOPA ligand is too sterically demanding to afford bis(amide) complexes [Sc(R-BOPA){N(SiMe3)2}2], but reaction of the protio-ligand with [Sc{N(SiMe3)2}2Cl] (1) afforded the mixed amido-chloride complexes [Sc(R-BOPA){N(SiMe3)2}Cl] (2).  The selective reaction of the amido and chloride co-ligands in 2 has been investigated; whilst the chloride ligand can be removed cleanly by metathesis, protonation of the N(SiMe3)2 ligand results in competitive protonation of the R-BOPA ligand.  The complexes [Sc(R-BOPA)(CH2SiMe2Ph)2] (5) have been synthesised.  Each R-BOPA-containing complex exists in two isomeric forms. The equilibrium has been investigated both experimentally and computationally, and the data suggest that a concerted rotation of the phenyl rings interconverts the two diastereomeric isomers.  All of the R-BOPA complexes were found to be luminescent;  an analysis of the photophysics, aided by TD-DFT calculations, suggests ligand-centred luminescence with distinct emission lifetimes for each isomer.    The dataset contains all experimental spectroscopic data (e.g. NMR data), crystallographic data (raw hl files), and computational output (Gaussian format).

Research results based upon these data are published at http://dx.doi.org/10.1002/ejic.201600223


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Diweddarwyd y tro diwethaf ar 2019-05-07 am 09:29