Comparison Between the IR Spectra and the Structure of the Two Conformations of a Diazabicyclanol

In the two stable conformations of the diazabicyclanol 3, 7-dimethyl-3, 7-diazabicyclo[3. 3. 1]nonan-9-ol, chair-chair (Va) and chair-boat (Vb), the infrared spectra (200-4000 cm-1) were recorded, compared and their vibrations analysed. Using the AMI senlempirical method, the geometry was fully optimized in both forms, and the theoretical Infrared spectra were calculated and compared. In the (Vb) conformation, the IR spectra were recorded in CCl3D, CCl4 and S2C solvents. Some correlations were established.