analyses were performed at the B3LYP/cc-pVDZ level of theory. The structural parameters of the fully optimized compound III showed very good agreement with the single-crystal X-ray data. The enthalpies of formation for compounds I, II, III, IV, V, and VI were calculated using the complete basis set (CBS-4M) method of Petersson and coworkers in order to obtain accurate energies. The enthalpies of degradation for compounds I, II, and III were obtained from calculated enthalpies of formation according to the Hess Law and were compared with the experimental values, which were available from DSC analysis and were found to be in very good agreement.

No abstract

No abstract