Structural and spectroscopic characterisation of C4 oxygenates relevant to structure/activity relationships of the hydrogenation of α,β-unsaturated carbonyls
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- 作者：Stewart F. Parkera ; stewart.parker@stfc.ac.uk" class="auth_mail" title="E-mail the corresponding author ; Ian P. Silverwoodb ; Neil G. Hamiltonb ; David Lennonb
- 关键词：Inelastic neutron scattering spectroscopy ; Infrared spectroscopy ; Density functional theory ; Conformational isomerism
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：15 January 2016
- 年：2016
- 卷：153
- 期：Complete
- 页码：289-297
- 全文大小：1511 K
文摘
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The conformational isomerism in 3-butyne-2-one, 3-butene-2-one, 2-butanone and 2-butanol oxygenates has been investigated.
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Complete vibrational assignments for the four molecules and their conformers are obtained from density functional theory.
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The assignments have been tested by comparison to inelastic neutron scattering spectra.