COMPARISON OF DENSITY-FUNCTIONAL CALCULATIONS OF C-NO2, N-NO2 AND C-NF2 DISSOCIATION-ENERGIES

We compare the effectiveness of three exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/ Lee, Yang and Parr; B ecke-3/Perdew-Wang 91) for computing C-NO2, N-NO2 and C-NF2 bond lengt hs and dissociation energies. The Becke-3/Perdew-Wang 91 is found to g ive the best results, although for C-NF2 bonds the differences are les s important than for C-NO2 and N-NO2. The presence of NO2 and NF2 on t he same carbon considerably weakens the bond to each.