Dft and experimental analysis of aluminium chloride as a lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols
文献类型：期刊论文
| 作者 | Jin, Saimeng1; Tian, Yin2; McElroy, Con Robert1; Wang, Dongqi3; Clark, James H.1; Hunt, Andrew J.1,4 |
| 刊名 | Catalysis science & technology
 |
| 出版日期 | 2017-10-21 |
| 卷号 | 7期号:20页码:4859-4865 |
| ISSN号 | 2044-4753 |
| DOI | 10.1039/c7cy01190c |
| 通讯作者 | Tian, yin(tianyin@swip.ac.cn) ; Hunt, andrew j.(andrew@kku.ac.th) |
| 英文摘要 | The lewis acid catalysed mechanism of dimethyl carbonate (dmc) mediated carboxymethylation of alcohol was investigated experimentally and through computational chemistry methods including density functional theory (dft). experimental data showed that catalytic loading of alcl3 enabled the quantitative carboxymethylation of octanol in less than 20 h, while in the absence of a catalyst only trace product was observed. the geometry of the identified transition states and related energy barriers indicate that the activation energies in alcl3 catalysed pathways are significantly lower than those in catalyst-free pathways. theoretical quantum chemistry methods were utilised to explore and analyse the complex of dmc with alcl3. natural bond orbital theory analysis and molecular orbital analysis demonstrated that the dipole present in al-cl covalent bonding plays a vital role in assisting the proton-transfer process. most importantly, the reaction mechanism disclosed in this research can aid in the exploration of new lewis acid catalysed processes in the field of dialkyl carbonate chemistry. |
| WOS关键词 | AMBIDENT ELECTROPHILE ; SOFT ACIDS ; CHEMISTRY ; HARD ; SOLVENTS ; BASES |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000413192900028 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2177860 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Tian, Yin; Hunt, Andrew J. |
| 作者单位 | 1.Univ York, Dept Chem, Green Chem Ctr Excellence, York YO10 5DD, N Yorkshire, England 2.Southwestern Inst Phys, Chengdu 610041, Sichuan, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 4.Khon Kaen Univ, Dept Chem, Mat Chem Res Ctr, Fac Sci, Khon Kaen 40002, Thailand |
| 推荐引用方式 GB/T 7714 | Jin, Saimeng,Tian, Yin,McElroy, Con Robert,et al. Dft and experimental analysis of aluminium chloride as a lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols[J]. Catalysis science & technology,2017,7(20):4859-4865. |
| APA | Jin, Saimeng,Tian, Yin,McElroy, Con Robert,Wang, Dongqi,Clark, James H.,&Hunt, Andrew J..(2017).Dft and experimental analysis of aluminium chloride as a lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols.Catalysis science & technology,7(20),4859-4865. |
| MLA | Jin, Saimeng,et al."Dft and experimental analysis of aluminium chloride as a lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols".Catalysis science & technology 7.20(2017):4859-4865. |
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来源：高能物理研究所
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