Binding sites, rotational conformers, and electronic states of Sc-C(6)H(5)X (X=F, CH(3), OH, and CN) probed by pulsed-field-ionization electron spectroscopy
文献类型：期刊论文
| 作者 | Zhang, Changhua1,2,3; Krasnokutski, Serge A.1; Zhang, Bing2; Yang, Dong-Sheng1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-08-07 |
| 卷号 | 131期号:5 |
| 关键词 | binding energy density functional theory ground states ionisation ionisation potential organic compounds rotational states scandium compounds vibrational states |
| 通讯作者 | Yang, DS (reprint author), Univ Kentucky, Dept Chem, Lexington, KY 40506 USA. |
| 英文摘要 | Scandium (Sc) complexes of fluorobenzene (C(6)H(5)F), toluene (C(6)H(5)CH(3)), phenol (C(6)H(5)OH), and benzonitrile (C(6)H(5)CN) are produced in a laser-vaporization molecular beam source. These complexes are studied with pulsed-field-ionization zero-electron-kinetic-energy (ZEKE) spectroscopy and density functional theory calculations. Adiabatic ionization energies and low-frequency metal-ligand and ligand-based vibrational modes are measured from the ZEKE spectra. Metal binding sites and strengths and electronic states are obtained by comparing the ZEKE spectra with the theoretical calculations. The ionization energies of Sc-C(6)H(5)X (X=F, CH(3), OH, and CN) follow the trend of CN>F>OH>CH(3), whereas the bond energies are in the order of CN>CH(3)similar to OH>F. The metal-ligand stretching frequency of Sc(+)-C(6)H(5)CN is nearly twice as those of the other three complexes. All neutral complexes are in low-spin doublet ground states and singly-charged cations are in singlet states. The preferred Sc binding site in these complexes are the phenyl ring with X=F, CH(3), and OH and the nitrile group with CN. For the phenol complex, two rotational conformers are identified in different OH orientations. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | COLLISION-INDUCED DISSOCIATION ; CATION-PI INTERACTIONS ; ALKALI-METAL CATION ; DENSITY-FUNCTIONAL THEORY ; SUPERSONIC MOLECULAR JET ; GAS-PHASE ; PHOTOELECTRON-SPECTROSCOPY ; INFRARED-SPECTROSCOPY ; INTERNAL-ROTATION ; BENZENE COMPLEXES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268809800014 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/2184]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Univ Kentucky, Dept Chem, Lexington, KY 40506 USA 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Changhua,Krasnokutski, Serge A.,Zhang, Bing,et al. Binding sites, rotational conformers, and electronic states of Sc-C(6)H(5)X (X=F, CH(3), OH, and CN) probed by pulsed-field-ionization electron spectroscopy[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(5). |
| APA | Zhang, Changhua,Krasnokutski, Serge A.,Zhang, Bing,&Yang, Dong-Sheng.(2009).Binding sites, rotational conformers, and electronic states of Sc-C(6)H(5)X (X=F, CH(3), OH, and CN) probed by pulsed-field-ionization electron spectroscopy.JOURNAL OF CHEMICAL PHYSICS,131(5). |
| MLA | Zhang, Changhua,et al."Binding sites, rotational conformers, and electronic states of Sc-C(6)H(5)X (X=F, CH(3), OH, and CN) probed by pulsed-field-ionization electron spectroscopy".JOURNAL OF CHEMICAL PHYSICS 131.5(2009). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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