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- W2166729661 abstract "Abstract 1,2,3,4‐tetrachloro‐5,6,7,8‐tetrafluoro‐9‐methyltriptycene was studied in NMR spectra at low temperatures where the methyl group dynamics is frozen. Values of 5 J ( 19 F, 1 H), 1 J ( 13 C, 1 H), and 2 J ( 1 H, 1 H) for the individual methyl protons were measured. They are in a fair agreement with the corresponding theoretical values calculated at a density functional theory (DFT) level. The 5 J ( 19 F, 1 H) couplings involve the peri ‐F nucleus and occur via the ‘through space’ mechanism. Both the natural bond orbital analysis (at a HF level) and the observed pattern of 1 J ( 13 C, 1 H) coupling values corroborate occurrence in this molecule of intramolecular, blue‐shifting hydrogen bonds engaging the methyl hydrogens. The ‘through space’ 5 J ( 19 F, 1 H) couplings may indicate the routes of electron density transfers that escape detection by the natural bond analysis. A consideration of these effects can enrich the chemical intuition involving this specific sort of H‐bonds. Copyright © 2007 John Wiley & Sons, Ltd." @default.
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- W2166729661 date "2007-11-29" @default.
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- W2166729661 title "J(F,H),J(C,H) andJ(H,H) couplings involving the individual methyl group protons in 1,2,3,4-tetrachloro-5,6,7,8-tetrafluoro-9-methyltriptycene. Evidence of blue-shifting hydrogen bond" @default.
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- W2166729661 doi "https://doi.org/10.1002/mrc.2099" @default.
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