title: Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls.
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.
authors: ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK. Electronic address: stewart.parker@stfc.ac.uk.
authors: Stewart F
authors: SF
authors: Parker
authors: School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, Scotland, UK.
authors: Ian P
authors: IP
authors: Silverwood
authors: School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, Scotland, UK.
authors: Neil G
authors: NG
authors: Hamilton
authors: School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, Scotland, UK.
authors: David
authors: D
authors: Lennon
keywords: Conformational isomerism; Density functional theory; Inelastic neutron scattering spectroscopy; Infrared spectroscopy