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- W1987328776 abstract "The potential energy hypersurface of 2-trifluoromethylresorcinol and 2,6-bis(trifluoromethyl)phenol has been studied by quantum chemical computations at the HF/6-31G** and MP2/6-31G** levels of theory. The global minimum is stabilized by two hydrogen bonds in 2-trifluoromethylresorcinol and by one in 2,6-bis(trifluoromethyl)phenol. The OH⋯F hydrogen bonding is accompanied by characteristic changes of the molecular geometry, compared with the `parent' compounds, phenol, trifluoromethylbenzene, resorcinol and meta-bis(trifluoromethyl)benzene. These changes include: a lengthening of the C–F bond involved in the interaction (0.013–0.020 Å), a shortening of the C–O bond (0.007 Å), and a lengthening of the ring C–C bond between the interacting substituents (0.009–0.016 Å). The length of the O–H bonds appears unaffected in these OH⋯F interactions, at variance with the usual observation for OH⋯O and OH⋯N hydrogen bonding." @default.
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- W1987328776 date "1998-12-01" @default.
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- W1987328776 title "Hydrogen bonding in 2-trifluoromethylresorcinol and 2,6-bis(trifluoromethyl)phenol and its geometrical consequences" @default.
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- W1987328776 doi "https://doi.org/10.1016/s0166-1280(98)00101-8" @default.
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