Ab initio Study of Malonaldehyde Rotamers |
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Authors: | Vassil B Delchev Georgi S Nikolov |
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Institution: | (1) Department of Physical and Theoretical Chemistry, University of Plovdiv, BG-4000 Plovdiv, Bulgaria, BG;(2) Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, BG-1113 Sofia, Bulgaria, BG |
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Abstract: | Summary. Malonaldehyde rotamer geometries were optimized using ab initio calculations at the HF level with STO-3G** and 6-21G** basis sets. The most stable rotamer is the ω-shaped one with cyclic structure and intramolecular hydrogen bond. The most
unstable rotamer is that obtained by rotation of the ω-rotamer around the CO single bond by 180° due to the loss of the additional
stabilization contributed by the intramolecular H-bond. The energy barriers separating the different rotamers vary between
13 and 233 kJċmol−1. The structure of the transition states is non-planar with rotation angles varying between 72 and 98°.
Received January 18, 1999. Accepted (revised) August 4, 1999 |
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Keywords: | , ,Malonaldehyde, Rotamers, ab initio Calculations, Transition states, |
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