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题名: Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study
作者: Yang, Kun1;  Chen, Xiao-Fang1;  Liu, Jian-Yong1;  Lai, Wei-Peng2;  Wang, Bo-Zhou2
关键词: Malononitrile ;  Nitrosation ;  Nitroso transfer ;  Reaction mechanism
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2011-05-01
DOI: 10.1007/s00894-010-0799-0
卷: 17, 期:5, 页:1017-1027
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry, Multidisciplinary ;  Computer Science, Interdisciplinary Applications
研究领域[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry ;  Computer Science
英文摘要: Nitrosation reactions of malononitrile by three nitrosating agents, HONO, ClNO, and N2O3, have been theoretically investigated at the B3LYP/cc-pVTZ and MP2/cc-pVDZ levels. Two possible competitive paths for nitrosation of malononitrile to give 2-nitroso-malononitrile were proposed: (a) direct C-nitrosation and (b) N-nitrosation and subsequent nitroso transfer from N to C atom. The calculations show that at both B3LYP and MP2 levels, path b is kinetically favored over path a for nitrosations by HONO and N2O3. In the case of ClNO, the B3LYP predicts preference of path b, while the MP2 calculations suggest that both paths have similar rate-determining barriers. The data suggest that N2O3 is the preferred nitrosating agent for the nitrosation of malononitrile in aqueous solution. Transformation of 2-nitroso-malononitrile to form malononitrileoxime via intramolecular proton transfer has also been explored, and it is found that inclusion of an assistant water molecule can drastically accelerate the tautomerization.
关键词[WOS]: CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  DINITROGEN TRIOXIDE ;  NITROUS-ACID ;  WAVE-PACKET ;  AB-INITIO ;  DENSITY ;  TRANSFORMATION ;  EXPLORATION ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000290577000011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142730
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Xian Modern Chem Res Inst, Xian 710065, Peoples R China

Recommended Citation:
Yang, Kun,Chen, Xiao-Fang,Liu, Jian-Yong,et al. Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study[J]. JOURNAL OF MOLECULAR MODELING,2011,17(5):1017-1027.
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