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Citation: Hou Hua, Wang Bao-Shan, Gu Yue-Shu. Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Physico-Chimica Sinica, ;2000, 16(06): 517-521. doi: 10.3866/PKU.WHXB20000608 shu

Mechanism and Kinetics of the F+NCO Reaction

1.
School of Chemistry,Shandong University,Jinnan 250100

Received Date: 26 October 1999
Available Online: 15 June 2000

The reaction of F( 2P) with NCO(X 2Π) on 3A″potential surface has been studied theoretically using G2(MP2) level. Two reaction pathways leading to the NF(X 3Σ-) radicals, i.e., cis and trans F→N addition elimination, were revealed. The cis pathway has the lower entrance energy barrier (20.9 kJ•mol-1).The rate constants were calculated using the transition state theory. It has been shown that the NF(X 3Σ-) radical can be formed directly on the triplet potential energy surface with a slow rate. In addition, the FC(N)O radical was found to be a possible product.
- Ab initio,
- Potential energy surface,
- Addition/elimination,
- Rate constant,
- NF(X3Σ-) radical
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