Abstract
The singlet and triplet potential surfaces of the 2NCO + 2N 2H reaction have been investigated at the B3LYP/6-311G (d,p) level. The single-point energy calculations are performed at the high-level CCSD (T)/6-311G (d,p) for more accurate energy values. DFT calculations reveal the reaction mechanism to be mainly a barrierless addition of 2NCO to 2N 2H leading to an intermediate 1im3 (OCN–N 2H) on the singlet potential surface. The adduct 1im3 goes through an H shift from N 2H to NCO, forming the product of HNCO and N 2. Due to the higher barrier of initial association, the reaction is more difficult on the triplet potential surface.
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