COMPARISON BETWEEN THE IR-SPECTRA AND THE STRUCTURE OF THE 2 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 th eir vibrations analysed. Using the AM1 semiempirical method, the geome try was fully optimized in both forms, and the theoretical Infrared sp ectra were calculated and compared. In the (Vb) conformation, the IR s pectra were recorded in CCl3D, CCl4 and S2C solvents. Some correlation s were established.