论文信息 - Force constants and normal vibrations of the haloacetonitriles

Force constants and normal vibrations of the haloacetonitriles

Normal coordinate calculations were carried out for fluoro-, chloro-, bromo- and iodoacetonitrile, using a seventeen-parameter valence force field. Most of the force constants have different values in the four halides that change in a regular manner. The a″ vibrations are essentially pure, but there is considerable mixing of normal modes in the a′ species. The difference in previous vibrational assignments is resolved but the bands assigned to the C-C-Br and C-C-I bends were found to be mainly C-Br and C-I stretching vibrations. Transferability of the force constants obtained for the CH2Cl group seems quite good.

G. Crowder

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