Ab initio research of organic ligand Shiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone
文献类型：期刊论文
| 作者 | Yang, HF; Wang, H; Duan, JX; Ran, XQ; Shi, QZ; Wen, ZY |
| 刊名 | CHINESE JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2001-03-01 |
| 卷号 | 17页码:215-221 |
| 关键词 | Schiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone ab initio HF/6-31G(d) method isomerization equilibrium thermodynamics and kinetics |
| ISSN号 | 1001-4861 |
| 英文摘要 | Based on the experiments, using ab initio HF/6-31G(d) method, Schiff base 4-[(2-hydroxyphenyl) imino]-2-pentanone was studied theoretically. The geometry, electron structure, IR spectroscopic property and dipole moment were calculated. The isomerization equilibrium was also analyzed with thermodynamics and kinetics. The result shows: (1) As for the geometry and electron, imine-enol mode is more stable than enamine-ketone mode because of stronger hydrogen bond and lager conjugate system. (2) As for the polarity of the molecular, enamine-ketone mode has stronger dipole moment, so it has stronger intermolecular force and can exist in crystal easily. (3) The isomerization equilibrium that enamine-ketone mode changed into imine-enol is supported by thermodynamics, but because of big activation energy, the isomerization equilibrium is a kinetic stable system. Analysis is given to the reason why the existence of polarity solvent can make the isomerization equilibrium process. The above results are all in accord with the experiments. |
| WOS关键词 | COMPLEXES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000167509100010 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| 源URL | [http://119.78.100.186/handle/113462/37315]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yang, HF |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, HF,Wang, H,Duan, JX,et al. Ab initio research of organic ligand Shiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2001,17:215-221. |
| APA | Yang, HF,Wang, H,Duan, JX,Ran, XQ,Shi, QZ,&Wen, ZY.(2001).Ab initio research of organic ligand Shiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone.CHINESE JOURNAL OF INORGANIC CHEMISTRY,17,215-221. |
| MLA | Yang, HF,et al."Ab initio research of organic ligand Shiff base 4-[(2-hydroxyphenyl)imino]-2-pentanone".CHINESE JOURNAL OF INORGANIC CHEMISTRY 17(2001):215-221. |
入库方式： OAI收割
来源：近代物理研究所
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