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Infrared spectra and UHF SCF calculations of HF complexes with NO, (NO)2, and NO2

1987; American Institute of Physics; Volume: 86; Issue: 11 Linguagem: Inglês

10.1063/1.452490

1520-9032

Steven R. Davis, Lester Andrews, Carl Trindle,

Inorganic Fluorides and Related Compounds

HF complexes with nitric oxide and nitrogen dioxide were prepared in argon matrices and studied using IR spectroscopy and unrestricted Hartree–Fock SCF calculations. The results indicate the formation of three different complexes NO--HF, ONNO--HF, and ONO--HF, in which the hydrogen atom of HF is bound to an oxygen atom of the base in each complex. Perturbations in the N–O stretching base submolecule modes were observed in each complex and all were blue shifted with respect to the free base. From the calculations, the unpaired electron was found to be contained in a π antibonding orbital which is in the plane of the NO–HF and ONO–HF complexes.