Champ de force de valence du 3-Méthyl 4-nitro pyridine N-oxyde (POM)

Abstract

The Simplified Generalized Valence Force Field of the 3-methyl 4-nitro pyridine N-oxide molecule (POM) has been determined. In order to verify the transferability of the force field from the parent molecule 4-nitro pyridine N-oxide (NPO) to POM, the calculations have been made first using the CH distances determined by X-ray diffraction for NPO, and the final results correspond to the real geometry determined by neutron diffraction. Moreover, it has been necessary to re-assign 5 of the observed vibrational frequencies of POM.