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- W2040936005 abstract "Computational analyses of the five possible functional group rotations in 1,3,5-tris(pentaphenylphenyl)benzene (1) were conducted at three disparate levels of theory: AM1, HF/STO-3G, and B3LYP/6-31G(d). The ground state and transition state structures were located for all of the conformational reactions, and the free energies of activation for these processes were calculated. In addition, compound 1 was resolved by low-temperature chromatography on a chiral support, and its barrier to racemization was determined by dynamic chromatography. These computational and experimental results are compared with data from dynamic NMR studies of 1 in the literature." @default.
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- W2040936005 date "2007-11-01" @default.
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- W2040936005 title "Computational and experimental studies of the conformational reactions of 1,3,5-tris(pentaphenylphenyl)benzene" @default.
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- W2040936005 doi "https://doi.org/10.1016/j.tet.2007.09.021" @default.
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