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Parker SF, Silverwood IP, Hamilton NG, et al. Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls. Spectrochim Acta A Mol Biomol Spectrosc. 2015;153:289-97doi: 10.1016/j.saa.2015.08.034.
Parker, S. F., Silverwood, I. P., Hamilton, N. G., & Lennon, D. (2016). Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 153289-97. https://doi.org/10.1016/j.saa.2015.08.034
Parker, Stewart F, et al. "Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 153 (2016): 289-97. doi: https://doi.org/10.1016/j.saa.2015.08.034
Parker SF, Silverwood IP, Hamilton NG, Lennon D. Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls. Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 15;153:289-97. doi: 10.1016/j.saa.2015.08.034. Epub 2015 Aug 21. PMID: 26318704.
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Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 15;153:289-97. doi: 10.1016/j.saa.2015.08.034. Epub 2015 Aug 21.

Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Stewart F Parker, Ian P Silverwood, Neil G Hamilton, David Lennon

Affiliations

  1. ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK. Electronic address: [email protected].
  2. School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, Scotland, UK.

PMID: 26318704 DOI: 10.1016/j.saa.2015.08.034

Abstract

In the present work, we have investigated the conformational isomerism and calculated the vibrational spectra of the C4 oxygenates: 3-butyne-2-one, 3-butene-2-one, 2-butanone and 2-butanol using density functional theory. The calculations are validated by comparison to structural data where available and new, experimental inelastic neutron scattering and infrared spectra of the compounds. We find that for 3-butene-2-one and 2-butanol the spectra show clear evidence for the presence of conformational isomerism and this is supported by the calculations. Complete vibrational assignments for all four molecules are provided and this provides the essential information needed to generate structure/activity relationships for the sequential catalytic hydrogenation of 3-butyne-2-one to 2-butanol.

Copyright © 2015 Elsevier B.V. All rights reserved.

Keywords: Conformational isomerism; Density functional theory; Inelastic neutron scattering spectroscopy; Infrared spectroscopy

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