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- W2024863449 abstract "Solvent (liquid xenon) effect on the four hydrogen-bonded complexes F3C–H⋯NH3, F3C–H⋯N(CH3)3, F3C–H⋯NCH, and F3C–H⋯O(CH3)2 as well as on the two intramolecular hydrogen-bonded configurations, TG(T∣G′) conformer of 1-methoxy-2-(dimethylamino)-ethane (in which the C–H⋯O hydrogen bond is involved) and Z-conformer of 2-(N-methoxyl iminomethyl)-4(1H)-pyridinone (in which the N–H⋯O hydrogen bond is involved), is investigated with polarized continuum model at B3LYP/6-311 + G(d, p) level of theory. Solvent effect on the type (red-shifted or blue-shifted) of hydrogen bond can be generally divided into six classes (A–F). The solvent effect does not change the type of hydrogen bond when the frequency shift of the ν(X–H) (X = C or N) of the hydrogen bond donor caused by hydrogen bond formation in gas phase is considerably larger than both that of the hydrogen bond donor and that of the hydrogen-bonded complex caused by solvent effect. Classes B–E belong to this situation. The type of hydrogen bond will probably change when the former is considerably smaller than either value of the latter. Classes A and F belong to this situation. Our calculations show that solvent effect on the first to fifth hydrogen-bonded system belongs to class C, C, D, D, and E, respectively. For the sixth system, solvent effect changes the N–H⋯O hydrogen bond from the red-shifted type of the gas phase (Δν(N–H) = −17.1 cm−1) to the blue-shifted type of the solution phase (Δν(N–H) = 21.8 cm−1). This is the second theoretical instance of class A." @default.
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- W2024863449 date "2006-10-01" @default.
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- W2024863449 title "Solvent effect on the type (red-shifted or blue-shifted) of hydrogen bond" @default.
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- W2024863449 doi "https://doi.org/10.1016/j.theochem.2006.06.037" @default.
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