Stability relationships in bicyclic ketones
Stability relationships in bicyclic ketones
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DOI：
10.1055/s-2005-918959
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发表时间：
2005-12-01
期刊：
影响因子：
2
通讯作者：
Hudlicky, T
中科院分区：
文献类型：
--
作者：
Gordon, HL;Freeman, S;Hudlicky, T
Calculated energy differences between cis- and transfused bicyclic ketones are provided for bicyclo[3.3.0]octanones, bicyclo[4.3.0]nonanones, bicyclo[5.3.0]decanones, bicyclo[6.3.0]undecanones and the corresponding hydrocarbons with and without angular methyl groups. The calculations were performed for HF/6-31G* and MP2/6-31G* optimized geometries. The latter were used for subsequent single-point energy MP2/6-311G* calculations. Whenever possible, the calculated energy differences were compared with experimental data and found to correspond well. The results of the calculations provide a complete picture of expected energetic differences in bicyclic ketone series and will be useful in both instruction and synthetic planning.
