Vibrational frequencies and structural determination of 1,3-dichloro-1,3-diazetidine-2,4-dione.
The normal mode frequencies and corresponding vibrational assignments of 1,3-dichloro-1,3-diazetidine-2,4-dione are examined theoretically using the Gaussian 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (C=O stretch, N-C stretch, N-Cl stretch, N-C-N bend, N-Cl bend, and C=O bend) utilizing the C2h symmetry of the molecule. Uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
D001384:Azetidines / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D001384:Azetidines