Vibrational spectra for t r a n s‐dimethyldi azene‐1,1,1‐d 3 (azomethane). Potential functions for t r a n s‐dimethyldi azene and t r a n s‐methyldiaz ene

Abstract

Gas‐phase and matrix infrared spectra and gas‐, liquid‐, and solid‐phase Raman spectra of t r a n s‐dimethyldiazene‐1,1,1‐d 3 (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 t r a n s‐dimethyldiazene‐d 0 and ‐d 6, which supplement published infrared and Raman spectra. On the basis of these spectra and the assignment for the d 3 isotopic species revised vibrational assignments for the d 0 and d 6 species are proposed. The valence‐type potential function that was fitted to the d 0 and d 6 molecules by Pearce, Levin, and Harris has been confirmed and refined by including the frequencies of the d 3 molecule in a normal coordinate calculation. This potential function has also been adapted to t r a n s‐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 t r a n s‐methyldiazene contributions of both kinetic and potential energy coupling are identified.

Publisher

AIP Publishing

Publication Date

1-1-1978

Publication Title

Journal of Chemical Physics

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1063/1.435488

Language

English

Format

text

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