Effect of C–O Bonding on the Stability and Energetics of High-Energy Nitrogen-Carbon Molecules N₁₀C₂ and N₁₆C₂

Table 1

Relative isomer energies (in kcal/mol) for N₁₀C₂ and its O₃ and CO₃ adducts. Energies calculated with CCSD(T)/cc-pVDZ method. Except where noted, all molecules are local minima confirmed by HF/cc-pVDZ vibrational frequencies.

	Isomer A	Isomer B	Isomer C
N10C2	Not minimum	+10.0	0.0
N10C2O3	+9.3	−4.2	0.0
N10C2CO3	+11.2	−5.9	0.0