An electron diffraction study on the structure and conformational composition of 1-bromo-3-methyl-2-butene

Add time:07/19/2019    Source:sciencedirect.com

The molecular structure of 1-bromo-3-methyl-2-butene has been studied at a nozzle-tip temperature of 306 K. The major component of the vapor, if not all, consists of the gauche conformer. Three theoretical models have been used to fit the data. A two-conformer model is found to fit the data slightly, but not significantly, better than the static and dynamic one-conformer models. The geometrical parameter values (rg and ∠α) obtained from least-squares analyses are: r(C-H) = 1.078(9)Å, r(C=C) = 1.360(9) Å, r(C-C) = 1.505(4) Å, r(C-Br) = 1.969(9) Å, ∠C1C2=C3 = ∠C4C3=C2=126° (5), ∠C5C3=C2 = 122° (6), ∠BrCC = 110.7° (11), ∠HCC = 111.4° (34), and τ0=98° (15).

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