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题名: The study of coordinate process of Chiral Diiminodiphophine Ligand with Ruthenium by in situ variable temperature P-31 NMR and computer modeling
作者: Zhou, DD;  Li, C;  Liu, XM;  Han, XW;  Bao, XH
关键词: chiral diiminodiphophine ligand ;  ruthenium ;  in situ variable temperature NMR ;  computer modeling
刊名: CHINESE JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2002-03-01
卷: 18, 期:3, 页:238-244
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
关键词[WOS]: RAY CRYSTAL-STRUCTURES ;  DIIMINO
语种: 英语
WOS记录号: WOS:000174221200003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139171
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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