A theoretical study of configurational inversion of 1,1′-binaphthyl by molecular mechanics |
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Authors: | Robert E Carter Tommy Liljefors |
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Institution: | Organic Chemistry 2 and 1, Chemical Center, University of Lund, 220 07 Lund, Sweden |
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Abstract: | The molecular mechanics method has been applied to the study of various pathways and transition states for the configurational inversion of 1,1′-binaphthyl. The preferred pathway is found to be one on the anti (“trans”) side involving one point of H?H nonbonded contact in each of two identical transition states, separated by a very shallow minimum. Very satisfactory agreement with available experimental values for the enthalpy of activation is achieved. |
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