期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 68, 期 14, 页码 5677-5680出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo034344u
关键词
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Density functional theory has been applied to the study of various pathways and transition states for the configurational inversion of 1,1'-binaphthyl (1) and 1,1'-binaphthalene-2,2'-diol (2). The preferred pathway is found to be anti with centrosymmetric transition state. Whereas the reaction path of 1 goes downhill from transition to ground state, in the case of 2 it contains one unexpected local minimum. Very satisfactory agreement with available experimental values of activation Gibbs energies is achieved.
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