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• W2136875986 abstract "Abstract Fluoroform, as confirmed by both experimental and theoretical studies, can participate in improper H‐bond formation, which is characterized by a noticeable increase in the fundamental stretching frequency ν (CH) (so‐called blue frequency shift), an irregular change of its integral intensity, and a CH bond contraction. A Car–Parrinello molecular dynamics simulation was performed for a complex formed by fluoroform (F 3 CH) and deuterated methyl fluoride (FCD 3 ) in liquid nitrogen. Vibrational analysis based on the Fourier transform of the dipole moment autocorrelation function reproduces the blue shift of the fundamental stretching frequency ν (CH) and the decrease in the integral intensity. The dynamic contraction of the CH bond is also predicted. The stoichiometry of the solvated, blue‐shifted complexes and their residence times are examined." @default.
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• W2136875986 date "2006-05-31" @default.
• W2136875986 modified "2023-10-17" @default.
• W2136875986 title "Car–Parrinello Molecular Dynamics Study of the Blue-Shifted F3CH⋅⋅⋅FCD3 System in Liquid N2" @default.
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• W2136875986 doi "https://doi.org/10.1002/cphc.200600061" @default.
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