引用本文:
胡海泉. 硝基氢异构化反应的理论研究[J]. 物理化学学报,
1998, 14(06): 544-547.
doi:
10.3866/PKU.WHXB19980612
Citation: Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Physico-Chimica Sinica, 1998, 14(06): 544-547. doi: 10.3866/PKU.WHXB19980612
Citation: Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Physico-Chimica Sinica, 1998, 14(06): 544-547. doi: 10.3866/PKU.WHXB19980612
English
Mechanism of the Isomerization of Nitryl Hydride
Abstract:
The isomerization of singlet, nitryl hydride (HNO2) has been studied by using ab initio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction is exothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ•mol-1, and nitryl hydride is not easily isomerized to trans-HONO.
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Key words:
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Ab initio
- / Nitryl hydride
- / Isomerization
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