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3121614 
Journal Article 
Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls 
Parker, SF; Silverwood, IP; Hamilton, NG; Lennon, D 
2016 
1 
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425
EISSN: 1873-3557 
153 
289-297 
English 
26318704 
WOS:000365360700039 
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. 
Inelastic neutron scattering spectroscopy; Infrared spectroscopy; Density functional theory; Conformational isomerism