Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study
文献类型：期刊论文
| 作者 | Yang, Kun1; Chen, Xiao-Fang1; Liu, Jian-Yong1; Lai, Wei-Peng2; Wang, Bo-Zhou2 |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2011-05-01 |
| 卷号 | 17期号:5页码:1017-1027 |
| 关键词 | Malononitrile Nitrosation Nitroso transfer Reaction mechanism |
| 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. |
| 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 |
| 关键词[WOS] | correlated molecular calculations ; gaussian-basis sets ; dinitrogen trioxide ; nitrous-acid ; wave-packet ; ab-initio ; density ; transformation ; exploration ; chemistry |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000290577000011 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142730]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Yang, Kun,Chen, Xiao-Fang,Liu, Jian-Yong,Lai, Wei-Peng,&Wang, Bo-Zhou.(2011).Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study.journal of molecular modeling,17(5),1017-1027. |
| MLA | Yang, Kun,et al."Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study".journal of molecular modeling 17.5(2011):1017-1027. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。