Title: Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a eynamic coordination sphere

Bahili MA, Stokes EC, Amesbury RC, et al. (2019). Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a eynamic coordination sphere. Cardiff University. http://doi.org/10.17035/d.2019.0069570379

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2019
Data format: .xlsx, .out, .hkl, .fid
Software Required: Microsoft Excel
Gaussview or other computational chemistry viewer
X-ray crystallography program, e.g. SHELX
NMR processing program, e.g. iNMR, TOPSPIN

Estimated total storage size of dataset: 100 gigabytes
DOI: 10.17035/d.2019.0069570379


Earth-abundant main group metals are inherently labile, which has hitherto hindered their use in catalysis. In the present paper, we show that such lability can actually be exploited, by providing a dynamic coordination sphere that promotes the aluminum-catalyzed synthesis of isocyanurates. Isocyanurates find widespread use in building insulation and in the coatings industry and are prepared by the nucleophile-catalyzed trimerization of isocyanates, yet high catalyst loadings and substantially elevated temperatures are generally required. For the first time we report a highly active catalyst that trimerizes alkyl, allyl and aryl isocyanates, and di-isocyanates, with low catalyst loadings under mild conditions, based on aluminum bearing a hemi-labile pyridyl-bis(iminophenolate) ligand.

Dataset contains raw unprocessed data (the processed data were given in the supplementary information relating to the publication) as follows:

NMR spectroscopic data of metal complexes and catalysis products

Computational chemistry data (output files)

X-ray diffraction data for metal complexes and catalysis products

Infrared spectroscopic data for catalysis products

Mass spectrometry data for metal complexes and catalysis products.

Research results based upon these data are published at http://doi.org/10.1039/C9CC03339D

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Last updated on 2019-18-06 at 15:05