A theoretical study on the mechanism of a novel one-carbon unit transfer reaction
文献类型：期刊论文
| 作者 | Zhu, Haiyan1,2; Zhang, Jing3; Wen, Zhenyi4; Liu, Yongning1 |
| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2011-08-01 |
| 卷号 | 22页码:901-907 |
| 关键词 | Tetrahydrofolate coenzyme One-carbon unit transfer Benzimidazolium salt DFT Nucleophiles |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-011-9776-1 |
| 英文摘要 | The mechanism of one-carbon unit transfer reaction between tetrahydrofolate coenzymes model compound (e.g., benzimidazolium) and Grignard reagent has been investigated employing the DFT and B3LYP/6-31G* levels of theory. Three consecutive reactions leading to major products N,N'-dimethyl-ophenylenediamine and acetone have been proposed and discussed. For these reactions, the structure parameters, vibrational frequencies, and energies for each stationary point have been calculated, and the corresponding reaction mechanism has been given by the potential energy surface, which is drawn according to the relative energies. The calculated results show that the corresponding major products N,N'-dimethyl-ophenylenediamine and acetone are in agreement with experimental findings, which provided a new illustration and guidance for these reactions. |
| WOS关键词 | BIOMIMETIC SYNTHESIS ; GRIGNARD REAGENTS ; SYNTHETIC METHOD ; HARTREE-FOCK ; DIKETONES ; MUSCONE ; MODELS ; SALTS ; RING |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000292556800019 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://119.78.100.186/handle/113462/34328]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Liu, Yongning |
| 作者单位 | 1.Xi An Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China 2.Weinan Teachers Univ, Dept Chem & Chem Engn, Weinan 714000, Shaanxi, Peoples R China 3.213th Res Inst China Ordnance Ind, Xian 710061, Shaanxi, Peoples R China 4.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Haiyan,Zhang, Jing,Wen, Zhenyi,et al. A theoretical study on the mechanism of a novel one-carbon unit transfer reaction[J]. STRUCTURAL CHEMISTRY,2011,22:901-907. |
| APA | Zhu, Haiyan,Zhang, Jing,Wen, Zhenyi,&Liu, Yongning.(2011).A theoretical study on the mechanism of a novel one-carbon unit transfer reaction.STRUCTURAL CHEMISTRY,22,901-907. |
| MLA | Zhu, Haiyan,et al."A theoretical study on the mechanism of a novel one-carbon unit transfer reaction".STRUCTURAL CHEMISTRY 22(2011):901-907. |
入库方式： OAI收割
来源：近代物理研究所
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