Theoretical Prediction of the Heats of Formation for Nitrogen Fluorides

The heats of formation of NF 3 , NF 5 , NFO, NFO 2 , NF 3 O, N 2 F 2 , N 2 F 4 , N 3 F, NF 3 BF 3 , NFOBF 3 , NFO 2 BF 3 and NF 3 OBF 3 were calculated using atomization reaction (AR), formation reaction (FR) at the G3, G3(X) (X=B3, MP2 and MP2B3), B3LYP/CC-PVTZ and CBS-4M levels, and the thermodynamic functions of these compounds were calculated under G3 level. Results show that FR in conjunction with the G3 theory can accurately evaluate the heats of formation of these compounds. The results agree well with the experimental data, showing that G3 is suitable for calculating the thermodynamic functions of these compounds.