Theoretical prediction of the IR spectra of nitrosamide and diazohydroxide

H. Abou-Rachid , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The IR spectra of nitrosamide (H2NNO) and diazohydroxide (HNNOH) were predicted using the force constants obtained from SCF wave functions in a 4-31G basis set. The vibrational analysis of these molecules, never observed experimentally, was compared to data obtained with their isoelectronic molecules formaldoxime H2CNOH and nitrosomethane H3CNO. © 1985.

Domaines: Chimie théorique et/ou physique

H. Abou-Rachid, Claude Pouchan. Theoretical prediction of the IR spectra of nitrosamide and diazohydroxide. Journal of Molecular Structure: THEOCHEM, 1985, 22 (1-5), pp.299-304. ⟨10.1016/0166-1280(85)85077-6⟩. ⟨hal-01598800⟩