Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene

Abstract

A revised assignment of vibrational fundamentals is developed for t r a n s‐diazene (HN=NH) and its −d 1 and −d 2 modifications that is consistent with all of the published spectra. The fundamental frequencies (in cm−1) for t r a n s‐diazene are: (A g ) 3128, 1583, 1529; (A u ) 1286; (B u ) 3120, 1322. A seven‐parameter, general valence type potential function is fit to the 18 observed frequencies of the three isotopic species with an average frequency error of 6.6 cm−1. When transformed into internal coordinate space, the theoretical potential function calculated by Perić, Buenker, and Peyerimhoff compares favorably with the empirical function. From empirical potential functions of t r a n s‐methyldiazene, t r a n s‐diazene, and c i s‐methyldiazene, a potential function for c i s‐diazene is constructed and used to predict the vibrational frequencies of this elusive substance.

Publisher

AIP Publishing

Publication Date

1-1-1979

Publication Title

Journal of Chemical Physics

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1063/1.438084

Language

English

Format

text

Link to Full Text

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