Vibrational frequencies and structural determinations of urazole.
The vibrational frequencies and corresponding normal mode assignments of urazole are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion (N--H stretch, C=O stretch, C--N stretch, N--N stretch, N--H bend, C=O bend, N--C--N bend, ring torsion) utilizing the C2 symmetry of the molecule. The molecular orbitals of urazole are examined. The simultaneous double inversion of the amine groups in urazole is also examined.
Jensen
James O
JO
U.S. Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, MD 21010-5424, USA. james.jensen@sbccom.apgca.army.mil
D007202:Indicators and Reagents; D008958:Models, Molecular; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014230:Triazoles / Q000737:chemistry*
D007202:Indicators and Reagents; D014230:Triazoles; C421465:urazole