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

✍ Scribed by F.Briffaut-Le Guiner; Nguyen Quy Dao; M. Jouan; P. Plaza

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
769 KB
Volume
50
Category
Article
ISSN
1386-1425

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✦ Synopsis

Rks~Le champ de force de valence generalis simplifie de la molecule de 3-methyl Cnitro pyridine N-oxyde (POM) a Ctt determine a partir de celui de NPO. Pour verifier la transferabilite du champ de force de la molecule parente 4-nitro pyridine N-oxyde NPO vers POM, les calculs ont d'abord et6 effectues en utilisant les mtmes longueurs de liaison C-H que celles determinees par diffraction des rayons X pour NPO, puis termints dans la geometric reelle determinde par diffraction des neutrons. Ces calculs ont enfin conduit a modifier I'attribution anterieure pour 5 des frequences de vibration observees de POM. Abstract-The Simplified Generalized Valence Force Field of the 3-methyl4-nitro pyridine N-oxide molecule (POM) has been determined. In order to verify the transferability of the force field from the parent molecule 4nitro 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.

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