Data for Aryl boronic acid-catalysed dehydrative substitution of benzylic alcohols for C-O bond formation

Data for Aryl boronic acid-catalysed dehydrative substitution of benzylic alcohols for C-O bond formation

Original, unprocessed data for all novel compounds in the associated paper. Data available includes 1H, 13C, 19F, and 11B Nuclear Magnetic Resonance (NMR) data, copies of mass spectrometry data, and copies of infra-red (IR) spectra.

Subjects:
Catalysis and surfaces
Chemical synthesis

Cite this dataset as:
Estopina-Duran, S., Donnelly, L., Mclean, E., Hockin, B., Slawin, A., Taylor, J., 2019. Data for Aryl boronic acid-catalysed dehydrative substitution of benzylic alcohols for C-O bond formation. University of Bath Research Data Archive. https://doi.org/10.15125/BATH-00561.

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Data

Dehydrative%20C-O_Data.zip
application/zip (41MB)
Creative Commons: Attribution 4.0

Original, unprocessed data for novel compounds including 1H, 13C, 19F, and 11B NMR FID data, copies of mass spectrometry data, and copies of IR data.

Creators

Susana Estopina-Duran
University of St Andrews

Liam Donnelly
University of St Andrews

Euan Mclean
University of St Andrews

Bryony Hockin
University of St Andrews

Alexandra M.Z. Slawin
Edinburgh and St Andrews Research School of Chemistry (EaStCHEM); University of St Andrews

James Taylor
University of Bath

Coverage

Collection date(s):

From 2016 to 2018

Documentation

Data collection method:

Full experimental details for the preparation of each compound can be found the the Supplementary Information of the associated paper. Infrared spectra were recorded on a Shimadzu IRAffinity-1 Fourier transform IR spectrophotometer fitted with a Specac Quest ATR accessory (diamond puck). Spectra were recorded of either thin films or solids, with characteristic absorption wavenumbers (νmax) reported in cm–1. 1H, 13C{1H}, and 19F{1H} NMR spectra were acquired on either a Bruker AV300 with a BBFO probe (1H 300 MHz; 13C{1H} 75 MHz; 19F{1H} 282 MHz), a Bruker AV400 with a BBFO probe (1H 400 MHz; 13C{1H} 101 MHz; 19F{1H} 377 MHz), a Bruker AVII 400 with a BBFO probe (1H 400 MHz; 13C{1H} 101 MHz; 19F{1H} 376 MHz), a Bruker AVIII-HD 500 with a SmartProbe BBFO+ probe (1H 500 MHz, 13C{1H} 126 MHz, 19F{1H} 470 MHz, 11B 160 MHz), a Bruker AVIII 500 with a CryoProbe Prodigy BBO probe (1H 500 MHz, 13C{1H} 126 MHz, 19F{1H} 470 MHz, 11B 160 MHz) in the deuterated solvent stated. Mass spectrometry (m/z) data were acquired by either electrospray ionisation (ESI), chemical ionisation (CI), electron impact (EI), atmospheric solids analysis probe (ASAP), atmospheric pressure chemical ionization (APCI) or nanospray ionisation (NSI) at either the University of St Andrews Mass Spectrometry Facility ([A] quoted) or at the EPSRC UK National Mass Spectrometry Facility at Swansea University ([A]+ or [A]– quoted).

Technical details and requirements:

IR spectra were processed using Shimadzu IRsolution FTIR control software. Final processed spectra are available as PDF files. NMR data were processed using MestReNova (v.11.0.2) available from Mestrelab Research S.L. Original unprocessed FID files and processed MestReNova files are available. Mass spectroscopy data was used as received from the managed facilities. The spectra are available as PDF files.

Additional information:

The numbers of individual folders correspond to the compound numbers in the associated manuscript.

Funders

Catalytic Activation of Carboxylic Acids and Alcohols
ECF-2014-005

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

CRITICAT Centre for Doctoral Training
EP/L016419/1

University of St Andrews
https://doi.org/10.13039/501100000740

PhD studentship - Susana Estopina-Duran

Publication details

Publication date: 10 January 2019
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00561

URL for this record: https://researchdata.bath.ac.uk/id/eprint/561

Related articles

Estopiñá‐Durán, S., Donnelly, L. J., Mclean, E. B., Hockin, B. M., Slawin, A. M. Z. and Taylor, J. E., 2019. Aryl Boronic Acid Catalysed Dehydrative Substitution of Benzylic Alcohols for C−O Bond Formation. Chemistry – A European Journal, 25(15), pp.3950-3956. Available from: https://doi.org/10.1002/chem.201806057.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: James Taylor

Departments:

Faculty of Science
Chemistry