The nature of the rotational barriers in simple carbonyl compounds |
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Authors: | Tomasz Ratajczyk |
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Affiliation: | Department of Chemistry, University of Warsaw, Pasteur 1 Str., 02-093 Warsaw, Poland |
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Abstract: | The rotational barriers around the CO and CC bonds are investigated in formic acid, ethanedial and glycolaldedyde molecules on the basis of DFT-B3LYP/aug-cc-pVDZ calculations. Natural bond orbitals analysis is applied to enhance physical understanding of rotational barriers. In the case of attractive barriers in formic acid and Gc-glycolaldehyde, the barrier originates from the loss of hyperconjugation that determines the equilibrium structures while for the repulsive barriers in ethanedial and Go-glycolaldehyde, both Lewis and hyperconjugation terms contribute. |
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Keywords: | Natural bond orbitals Barrier Hyperconjugation Glycolaldehyde |
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