Theoretical Prediction of Vibrational Infrared Frequencies of Tertiary Amines

Abstract

This report computes the vibrational frequencies of seven amines. Experimental data are available for four of these molecules: trimethylamine, diethylmethylamine, bis(2-chloroethyl)methylamine, 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: tris(chloromethyl) amine, tris(2- chloroethyl)amine (HN3), and bis(2-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.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1991
Accession Number
ADA232880

Entities

People

  • G. R. Famini
  • H. F. Hameka
  • J. L. Jensen
  • J. O. Jensen

Organizations

  • Battelle Memorial Institute

Tags

DTIC Thesaurus Topics

  • Absorption Spectra
  • Abstracts
  • Amines
  • Computational Science
  • Computations
  • Distortion
  • Experimental Data
  • Frequency
  • Frequency Shift
  • Intensity
  • Methylamine
  • Molecules
  • Raman Spectra
  • Spectra
  • Spectral Lines
  • Symmetry
  • Vibrational Spectra

Readers

  • Computational Modeling and Simulation
  • Organic Chemistry
  • Spectroscopy.