The study of coordinate process of Chiral Diiminodiphophine Ligand with Ruthenium by in situ variable temperature P-31 NMR and computer modeling
文献类型：期刊论文
| 作者 | Zhou, DD; Li, C; Liu, XM; Han, XW; Bao, XH |
| 刊名 | chinese journal of inorganic chemistry
 |
| 出版日期 | 2002-03-01 |
| 卷号 | 18期号:3页码:238-244 |
| 关键词 | chiral diiminodiphophine ligand ruthenium in situ variable temperature NMR computer modeling |
| 英文摘要 | the coordinate process of chiral diiminodiphophine ligand with ruthenium is investigated with in situ variable temperature 31p nmr and computer modeling. at first the chemical shifts of ligand and the six-coordinated complex are determined at - 13. 0ppm and 48. 2ppm, respectively. during the coordinate process at the temperature between 293k and 313k, the four- and five-coordinated intermediates are produced one after the other. the four-coordinated intermediate has two signals at 30. 8ppm and - 15. 0ppm, and the five-coordinated intermediate has two peaks at 35. 1ppm and - 16. 5ppm. at 343k only the six-coordinated complex is found in the product, it's signal appears at 48. 2ppm. molecular modeling is used to show their conformations. all coordinated complexes are constructed and optimized with molecular mechanics and molecular dynamics. the calculation results show that the four-coordinated complex has two conformers with an energy difference of 9kcal (.) mol (-1), which are in equilibrium. the five-coordinated intermediate has only one preferred conformation with a single uncoordinated p atom. the calculated construction of six-coordinated complex reveals that two chloride atoms located on both sides perpendicular to the planar consisted from pnnp atoms. the conformation energy is 162. 0kcal (.) mol (-1), to which the bond angle energies contribute 112. 5kcal (.) mol (-1), and the electrostatic energy is - 41. 4kcal (.) mol(-1). this means that the electrostatic interactions are benefit to producing completely coordinate product. at the same time the convergent ligand molecule bears larger bond angle torsions. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ray crystal-structures ; diimino |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000174221200003 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139171]  |
| 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.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Katalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, DD,Li, C,Liu, XM,et al. The study of coordinate process of Chiral Diiminodiphophine Ligand with Ruthenium by in situ variable temperature P-31 NMR and computer modeling[J]. chinese journal of inorganic chemistry,2002,18(3):238-244. |
| APA | Zhou, DD,Li, C,Liu, XM,Han, XW,&Bao, XH.(2002).The study of coordinate process of Chiral Diiminodiphophine Ligand with Ruthenium by in situ variable temperature P-31 NMR and computer modeling.chinese journal of inorganic chemistry,18(3),238-244. |
| MLA | Zhou, DD,et al."The study of coordinate process of Chiral Diiminodiphophine Ligand with Ruthenium by in situ variable temperature P-31 NMR and computer modeling".chinese journal of inorganic chemistry 18.3(2002):238-244. |
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。