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- W2019947495 abstract "A series of sixteen symmetrically halogenated propanes has been studied by molecular mechanics calculations. The series can be represented by the formula XH2CCY2CH2X, where X and Y = F, Cl, Br, I. For all compounds except X = I, Y = F and X = Br, Y = F the torsion potentials obtained show four torsion minima: AA, AG, GG″ and GG. The compounds X = I, Y = F and X = Br, Y = F do not possess the minimum GG″ Values for the energy differences and torsion barrier heights between the conformations are given, as well as the structural parameters for all conformations. Energy diferences between the conformations are in the range 0.4 to 9.7 kcal mol−1. Values for the torsion barrier heights lie between 1.6 and 13.7 kcal mol−1. Torsion force constants are calculated for all conformations. Values are in the range 0.06 to 0.42 mdyn Å rad−2." @default.
- W2019947495 created "2016-06-24" @default.
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- W2019947495 date "1994-01-01" @default.
- W2019947495 modified "2023-09-25" @default.
- W2019947495 title "Internal rotation in some symmetrically halogenated propanes, obtained by molecular mechanics calculations" @default.
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- W2019947495 doi "https://doi.org/10.1016/0022-2860(93)07870-3" @default.
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