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Citation: Pang Xian-Yong, Feng Wen-Lin, Wang Yan, Zhang Shao-Wen. Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH₃O with NO[J]. Acta Physico-Chimica Sinica, ;1996, 12(05): 391-395. doi: 10.3866/PKU.WHXB19960502 shu

Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH₃O with NO

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 6 September 1995
Available Online: 15 May 1996

Ab initio UHF/6-31G** method have been used to study the reaction mechanism of CH3O with NO on the singlet and triplet potential energy surfaces. Two parallel reaction channels, leading to products CH3ONO(a) and HCHO+HNO(b), were separately found on these potential energy surfaces. The Intrinsic Reaction Coordinates (IRC) for the above reactions were traced by using the al rithm of Morokuma. The activation barriers at 6-31G**+ZPE level are 86.86 kJ•mol-1 and 159.22 kJ•mol-1 respectively for path(a) and path(b) on the singlet-state surface, and 139.20 kJ•mol-1 and 196.49 kJ•mol-1 respectively on the triplet-state surface. The theoretical results show that the reaction occurs more favorably on the singlet-state surface and that CH3ONO is predominately produced than other products, which is in agreement with the experimental result.
- CH₃O,
- NO,
- Reaction mechanism,
- AB inito
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Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH3O with NO

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH₃O with NO