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Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene

Publication ,  Journal Article
Craig, NC; Ackermann, MN; MacPhail, RA
Published in: The Journal of Chemical Physics
January 1, 1978

Gas-phase and matrix infrared spectra and gas-, liquid-, and solid-phase Raman spectra of trans-dimethyldiazene-1,1,1-d3 (CH3N = NCD3) have been recorded. A complete vibrational assignment has been secured for this molecule based on direct observation of 23 of the 24 fundamentals. Gas-phase Raman spectra have also been obtained for trans-dimethyldiazene-d0 and -d6, which supplement published infrared and Raman spectra. On the basis of these spectra and the assignment for the d3 isotopic species revised vibrational assignments for the d0 and d6 species are proposed. The valence-type potential function that was fitted to the d0 and d 6 molecules by Pearce, Levin, and Harris has been confirmed and refined by including the frequencies of the d3 molecule in a normal coordinate calculation. This potential function has also been adapted to trans-methyldiazene (CH3N = NH). The potential energy distributions for these two simple diazenes correlate closely for many of the normal modes. For the methyl group torsional frequencies of trans-methyldiazene contributions of both kinetic and potential energy coupling are identified. © 1978 American Institute of Physics.

Duke Scholars

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1978

Volume

68

Issue

1

Start / End Page

236 / 246

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Craig, N. C., Ackermann, M. N., & MacPhail, R. A. (1978). Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene. The Journal of Chemical Physics, 68(1), 236–246. https://doi.org/10.1063/1.435488
Craig, N. C., M. N. Ackermann, and R. A. MacPhail. “Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene.” The Journal of Chemical Physics 68, no. 1 (January 1, 1978): 236–46. https://doi.org/10.1063/1.435488.
Craig NC, Ackermann MN, MacPhail RA. Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene. The Journal of Chemical Physics. 1978 Jan 1;68(1):236–46.
Craig, N. C., et al. “Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene.” The Journal of Chemical Physics, vol. 68, no. 1, Jan. 1978, pp. 236–46. Scopus, doi:10.1063/1.435488.
Craig NC, Ackermann MN, MacPhail RA. Vibrational spectra for trans-dimethyldiazene-1,1,1-d3 (azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene. The Journal of Chemical Physics. 1978 Jan 1;68(1):236–246.

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1978

Volume

68

Issue

1

Start / End Page

236 / 246

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences