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The reaction between the simplest nitro compound HNO2 (hydrogen nitryl) and acetylene HCCH ‐ formally proceeding via 1,3‐dipolar cycloaddition ‐ has been studied by means of the B3LYP, MPW1K and MP2 methods. The energy barrier of 20.74 ÷ 32.91 kcal/mol is similar to ΔEa of the NNO + HCCH process but is essentially larger than computed for the reactions of HCCH with fulminic acid (HCNO) and NNCH2....
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