Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene
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.
Craig, Norman C. and Ira W. Levin. 1979. "Vibrational assignment and potential function for t r a n s‐diazene (diimide): Predictions for c i s‐diazene." Journal of Chemical Physics 71: 400-407.
Journal of Chemical Physics
Chemistry and Biochemistry