National Changhua University of Education Institutional Repository : Item 987654321/10082
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6507/11669
造访人次 : 29923652      在线人数 : 370
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10082

题名: Ligand Properties of N-Heterocyclic and Bertrand Carbenes: A Density Functional Study
作者: Lai, C. L.;Guo, W. H.;Lee, M. T.;Hu, Ching-Han
贡献者: 化學系
关键词: N-heterocyclic carbene;Nucleophilicity;Electrophilicity;Hardness;Electronegativity
日期: 2005-12
上传时间: 2012-05-03T06:17:55Z
出版者: Elsevier
摘要: In order to probe the ligand properties we have examined a series of Cr(CO)5L and Ni(CO)3L complexes using density functional theory (DFT). The ligands included in our study are N-heterocyclic carbenes (NHCs) and Bertrand-type carbenes. Our study shows that the carbene–metal bonds of imidazol-2-ylidenes (1), imidazolin-2-ylidenes (2), thiazo-2-ylidenes (3), and triazo-5-ylidenes (4) are significantly stronger than those of Bertrand-type carbenes (5–7). The force constants of C–O in complexes are related to the property of isolated carbenes such as proton affinity (PA), electronegativity (χ), and charge transfer (ΔN). NHCs and Bertrand-type carbenes are identified as nucleophilic, soft ligands. Carbene stabilization energy (CSE) computations indicate that carbenes 1 and 4 are the most stable species, while 2 and 3 are less stable. In contrast to NHCs, CSE of carbenes 5–7 are much smaller, and their relative stabilities are in the order (amino)(aryl) carbenes 7e–7g > (amino)(alkyl) carbenes 7a–7d > (phosphino)(aryl) 6d–6e, and (phosphino)(silyl) carbenes 5a–5c > (phosphino)(alkyl) carbenes 6a–6c.
關聯: J. Organometallic Chem., 690(24-25): 5867-5875
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
index.html0KbHTML698检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 

DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回馈