Ab initio analysis of pentadienyllithium, pentadienylsodium, and the pentadienyl ions |
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Authors: | Pratt Streitwieser |
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Affiliation: | Department of Chemistry, University of California, Berkeley, California 94720-1460, USA. |
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Abstract: | Ab initio calculations were used to determine the equilibrium geometries and rotational barriers of the pentadienyl cation, anion, and metalated pentadienes. Pentadienyllithium and pentadienylsodium are most stable in a U-shaped structure. This geometry is a higher energy local minimum for the pentadienyl anion and is not a stationary point for the pentadienyl cation. The atomic and group charges were analyzed by natural population analysis and were determined for each of the conformations studied. |
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