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• W2169477705 abstract "Abstract Low-temperature (193 K) 1 H, 13 C and 15 N NMR spectra of blue- and red-shifting H-bonded complexes formed by fluoroform with various proton acceptors were measured. Experimental NMR parameters were plotted versus the ab initio calculated H-bond strength (MP2/6–31+G(d, p); interaction energy varies from ~5 up to 25 kJ · mol −1 in the series). We show that experimental 1 H and 15 N shieldings, as well as the H/D isotope effect on 13 C shielding change monotonously with the calculated H-bond strengthening. The 13 C chemical shift and the CH scalar coupling change non-monotonously and the extremum points are situated approximately in the region of transformation from blue- to red-shifting H-bonds. The most informative NMR feature is the H/D isotope effect on 15 N shielding which changes its sign upon transformation from blue- to red-shifting H-bonds. To rationalize these observations, ab initio calculations of 13 C and 15 N shieldings as functions of C···H and C···N distances were performed for complexes of CHF 3 with acetonitrile (blue-shifting) and pyridine (red-shifting). The coupling of the vibrations of the covalent and hydrogen bonds has been accounted for by direct computation of the distance C···N = f (C···H) dependence. We demonstrate that the unusual sign of the H/D isotope effect on 15 N chemical shift across a blue-shifting H-bond can be explained as a result of the inversion of the dynamic coupling of two vibrations." @default.
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• W2169477705 date "2008-08-01" @default.
• W2169477705 modified "2023-10-16" @default.
• W2169477705 title "NMR Study of Blue-Shifting Hydrogen Bonds Formed by Fluoroform in Solution" @default.
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• W2169477705 doi "https://doi.org/10.1524/zpch.2008.5385" @default.
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