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• W2073164912 abstract "Liquid crystal NMR (LX-NMR) spectra of seven different small amides (formamide, acetamide, cis- and trans-N-methylformamide, trans-N-methylacetamide, N,N-dimethylformamide, and N,N-dimethylacetamide) are obtained in the lyotropic liquid crystalline solvent cesium pentadecafluorooctanoate in water (CsPFO/water). Fits of the spectra to a model Hamiltonian yield magnetic dipolar couplings Dij (where i and j label two nuclear spins). The Dij are directly related to amide geometry and the details of the orientational distribution of the amide while it visits the bicelle−water interface. Using calculated gas-phase geometries, we extract the orientation tensor S for each amide to within a factor of ±1. As estimated by the rms magnitude of the eigenvalues of S, the amides vary by a factor of 30 in orientational strength in the following order: trans-N-methylacetamide (Srms = 0.0031); formamide (0.0038); acetamide (0.010); cis-N-methylformamide (0.011); trans-N-methylformamide (0.066); N,N-dimethylformamide (0.105). N,N-dimethylacetamide orients very strongly, but the spectrum is too complex to analyze. The molecules trans-N-methylformamide and especially N,N-dimethylformamide orient sufficiently strongly to suggest that they must partition to the bicelle−water interface in preference over the bulk water by a factor of 2−3 or more in local concentration. Isomerization about the amide linkage increases orientation strength by a factor of 6 from cis-N-methylformamide to trans-N-methylformamide. The strength of orientation evidently depends primarily on the position of methyl groups. Strong orientation arises in all three molecules with N-methyl, rather than N−H, situated trans to the carbonyl group. Evidently, orientation strength depends only mildly on the total number of methyl groups or on the molecular shape; nor is the electric dipole moment a key factor. A methyl group trans to the carbonyl group allows the carbonyl group to access the hydrogen-bonding environment of the bicelle−water interface, while the methyl group simultaneously inserts in the fluorocarbon core of the CsPFO bicelle. Remarkably, the S tensors for the strong orienters are consistent with such a simple mechanism dominating the angular distribution of the amide within the bicelle−water interface." @default.
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• W2073164912 date "2003-05-31" @default.
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• W2073164912 title "Orientation of Simple Amides at the Bicelle−Water Interface of a Lyotropic Liquid Crystal" @default.
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• W2073164912 doi "https://doi.org/10.1021/jp034258y" @default.
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