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- W1988049147 abstract "The possible competition of Z/E versus hydrogen-shift isomerization in (E)-5-phenyl-3-penten-2-one (E-1) and (E)-5-phenyl-4-penten-2-one (E-2) was studied, both experimentally and theoretically. Iodine-catalyzed isomerization experiments and computational modeling studies show that the equilibrated system consists predominantly of E-1 and E-2, with E-2 in moderate excess, and with no detectable amounts of the Z (cis) diastereoisomers. Density functional theory (DFT) calculations corroborated the free energy difference (Delta(r) and Delta(r) were -0.7 and -1.1 kcal mol(-1), respectively), and computations of Boltzmann-weighted (1)H NMR spectra were found to be useful in confirming the assignment of the isomers. The relevance of this equilibrium to earlier work on double-bond stabilization is discussed." @default.
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- W1988049147 date "2006-05-01" @default.
- W1988049147 modified "2023-09-24" @default.
- W1988049147 title "Competing Isomerizations: A Combined Experimental/Theoretical Study of Phenylpentenone Isomerism" @default.
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- W1988049147 doi "https://doi.org/10.1021/jp0572075" @default.
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