Theoretical Prediction of Vibrational Infrared Frequencies of Tertiary Amines
Final rept. Jun-Aug 1990
BATTELLE MEMORIAL INST COLUMBUS OH
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This report computes the vibrational frequencies of seven amines. Experimental data are available for four of these molecules trimethylamine, diethylmethylamine, bis2-chloroethylmethylamine, and triethylamine. The ratios are determined between the experimental and the computed frequencies of these molecules. The ratios are then used to derive a set of effective correction factors for the various vibrational modes. The vibrational frequencies are computed for three other tertiary amines trischloromethyl amine, tris2- chloroethylamine HN3, and bis2-chloroethyl ethylamine HN1. The computed frequencies, the corresponding intensities, and the corrected frequencies are reported here. The authors emphasize that the correction factors are valid only for 3-21G computations.
- Organic Chemistry