Calculated Heats of Formation of Some Predicted Stable C, N, O, F Molecules

摘要

21 potential energetic molecules, containing only C, N, O, F, were found to havetrue local energy minimal at the Hartree-Fock 6-31G* computational level. A density functional procedure was used to find their gas phase heats of formation. The nitros group significantly increases Delta H sub f compared to the nitro analogue, while NF2 decreases it.