Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline
文献类型：期刊论文
| 作者 | Yang Guohui1; Li Yanxin1; Yan Shihai1,2; Dai Li1; Zhao Bin1 |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2011-08-14 |
| 卷号 | 69期号:15页码:1743-1750 |
| 关键词 | 2-[(4-chlorophenylimino)methyl]-8-hydroxyquinoline proton transfer transition state hydrogen bond activation energy |
| 英文摘要 | The intramolecular proton transfer (PT), the water-assisted PT, and the methanol-assisted PT of 2-[(4-chlorophenylimino)methyl]-8-hydroxyquinoline are investigated. Based on the crystal structure of the Schiff base compounds, the intramolecular PT, the water-assisted PT, and the methanol-assisted PT of 2-[(4-chlorophenylimino)methyl]-8-hydroxyquinoline are investigated at B3LYP/6-31+G(d) basis set level. The primary geometry structures, infrared frequencies, energies as well as the NMR data are compared. It implies that both the water and methanol are involved in the proton transfer processes through hydrogen bonds, and seven-membered cyclic transition states are formed, which are favorable for PT owing to their capability to reduce significantly the PT energy barriers. The H-bonds play a key role in decreasing the activation energy. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | SCHIFF-BASES ; DERIVATIVES ; 8-HYDROXYQUINOLINE ; COMPLEXES ; CATALYSIS ; PHENOLS ; DENSITY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000294375200004 |
| 公开日期 | 2015-12-24 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/6576]  |
| 专题 | 青岛生物能源与过程研究所_仿真模拟团队 |
| 作者单位 | 1.Qufu Normal Univ, Chem & Chem Engn Inst, Qufu 273165, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang Guohui,Li Yanxin,Yan Shihai,et al. Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline[J]. ACTA CHIMICA SINICA,2011,69(15):1743-1750. |
| APA | Yang Guohui,Li Yanxin,Yan Shihai,Dai Li,&Zhao Bin.(2011).Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline.ACTA CHIMICA SINICA,69(15),1743-1750. |
| MLA | Yang Guohui,et al."Theoretical Study on Proton Transfer of 2-[(4-Chlorophenylimino)methyl]-8-hydroxyquinoline".ACTA CHIMICA SINICA 69.15(2011):1743-1750. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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