Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)
文献类型：期刊论文
| 作者 | Liu, Xiao-Jing1; Yang, Chuan-Lu2; Zhang, Xiang1; Han, Ke-Li1; Tang, Zi-Chao1 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2008-07-30 |
| 卷号 | 29期号:10页码:1667-1674 |
| 关键词 | DFT anion cluster of silver and gold benzene mechanism insertion reaction |
| 英文摘要 | the structures and formation mechanisms of the important intermediate phenyl-coinage metal complexes [c(6)h(5)m(m)](-) (m=ag, au, m = 1-3) are investigated at b3lyp//6-311g(d, p)/lanl2dz level using gaussian 03 program. the adiabatic electron affinity and vertical dissociation energy of [m(m)](-) and [c(6)h(5)m(m)](-) are calculated, which are excellently coincident with the experimental determination. the c(6)h(5) group bonds on metal clusters through m-c sigma bond in the complex [c(6)h(5)m(m)](-). the complexes [c(6)h(5)m(m)](-) (m=ag, au; m = 2-3) are generated through a stepwise reaction. the first step is a direct insertion reaction between [m(m)](-) (m=ag, au, m = 1-3) and c(6)h(6), which leads to the generation of intermediate [c(6)h(5)m(m)h](-) (m = 1-3) with the activation and cleavage of c-h bond. the second step is the neutral metal atom abstracting the h atom to yield the product [c(6)h(5)m(m)](-). (c) 2008 wiley periodicals, inc. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | benzene cluster anions ; photoelectron-spectroscopy ; electronic-properties ; configuration-interaction ; ionization energies ; dft calculations ; charge-transfer ; gold clusters ; gas-phase ; complexes |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000257038200015 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140983]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 11602, Peoples R China 2.Ludong Univ, Dept Phys, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xiao-Jing,Yang, Chuan-Lu,Zhang, Xiang,et al. Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)[J]. journal of computational chemistry,2008,29(10):1667-1674. |
| APA | Liu, Xiao-Jing,Yang, Chuan-Lu,Zhang, Xiang,Han, Ke-Li,&Tang, Zi-Chao.(2008).Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3).journal of computational chemistry,29(10),1667-1674. |
| MLA | Liu, Xiao-Jing,et al."Theoretical study on the structure and formation mechanism of [C(6)H(5)M(m)](-) (M=Ag, Au; m=1-3)".journal of computational chemistry 29.10(2008):1667-1674. |
入库方式： OAI收割
来源：大连化学物理研究所
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