Self-consistent field calculations have been performed on the compounds FNOx (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO2 isomers is FNO2 > c-FONO > t-FONO. FONO2 is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO2 isomer is more stable than FOONO by about 40 kcal/mol.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry