STRUCTURES, ENERGIES AND VIBRATIONAL FREQUENCIES OF DINITROGEN PENTOXIDE

Several conformers have been considered for dinitrogen pentoxide (N2O5 ) and ab initio calculations have been performed on these conformers. Three minimum-energy structures have been identified from them viz., p lanar, perpendicular and fully optimized structure. The global minimum was characterized by vibrational frequency analysis. The calculations suggest that the fully optimized structure has a C-2 symmetry with it s nitro groups rotated approximate to 35 degrees of the central N-O-N plane in a conrotatory manner. Normal mode analysis and calculation of vibrational frequencies were performed using ab initio derived force fields at the correlation level for the 6-31G basis set. The calculat ed frequencies of N2O5 are discussed in comparison to those determined from experiment and density functional study.