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- W2022238210 abstract "Activation energies (Ea) for the reorientation of the hydroxy group in symmetric dihalogenated phenols [C6H3X2OH and C6H3(CH2X)2OH; X=F, Cl, Br] were obtained at the theoretical levels B3LYP/6-311+G(d,p), B3LYP/6-31+G(d,p), and HF/6-31G(d). In the case of 2,6-dihalophenols Ea increases 31% on going from F to Br at the highest level of theory. The increases in Ea can be related to geometric constraints, described by the ∠OH⋯X angle, better than to halogen electronegativities. For X=F, the ∠OH⋯X angle is relatively small, and analysis of electron densities using the ‘Atoms In Molecules’ approach shows no evidence of a bond critical point corresponding to a hydrogen bond. In contrast, 3,5-dihalophenols show a 6% decrease in Ea on going from F to Br at the highest level of theory. In the 2,6-bis(halomethyl)phenols [C6H3(CH2X)2OH] the CH2X side chains support an enhanced flexibility, allowing a larger ∠OH⋯X angle, for which Ea values decrease with decreasing electronegativity. The corresponding iodo species were investigated at the theoretical level B3LYP/lanl2dz, the results of which support the conclusions obtained for the lighter halogens." @default.
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- W2022238210 date "2004-12-01" @default.
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- W2022238210 title "Activation energies for the reorientation of the hydroxy group in symmetric dihalogenated phenols" @default.
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- W2022238210 doi "https://doi.org/10.1016/j.theochem.2004.06.047" @default.
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