Rotamers of m-Methylanisole Studied by Mass-Analyzed Threshold Ionization Spectroscopy
文献类型：期刊论文
| 作者 | Qin Chen1,2,3; Tzeng Sheng-Yuan1; Zhang Bing2; Tzeng Wen-Bih1 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2014-08-01 |
| 卷号 | 30期号:8页码:1416-1425 |
| 关键词 | m-Methylanisole Rotamer Vibronic spectrum Threshold ionization Cation spectrum |
| 英文摘要 | The S-1 <- S-0 electronic transition and threshold ionization of the cis and trans rotamers of m-methylanisole were investigated by using one-color resonant two-photon ionization and mass-analyzed threshold ionization techniques. The first electronic excitation energies (E-1) of the cis and trans rotamers were determined to be (36049 +/- 2) and (36117 +/- 2) cm(-1), while the adiabatic ionization energies (I-p) were (64859 +/- 5) and (65110 +/- 5) cm(-1), respectively. The results of ab initio and density functional theory calculations provide a satisfactory interpretation for our experimental findings concerning the difference in the transitional energies of the cis and trans rotamers and assist in assigning the vibronic and cation spectra obtained in the present study. The observed active vibrations of both rotamers in the S-1 and D-0 states primarily consist of methyl torsion, in-plane ring deformation, and substituent-sensitive bending modes. Both experimental and theoretical results show that, for both cis and trans isomers, the geometry of the cation in the D-0 state is somewhat different from that of the neutral species in the S-1 state. In addition, the strengths of both the through-space substituent-substituent and substituent-ring interactions were found to follow the order: S-0 |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | KINETIC-ENERGY SPECTROSCOPY ; METHYL-GROUP ; ROTATIONAL ISOMERS ; THEORETICAL CALCULATIONS ; ELECTRONIC-SPECTRA ; INTERNAL-ROTATION ; M-AMINOPHENOL ; GAS-PHASE ; M-CRESOL ; CATION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000340232900003 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1460]  |
| 专题 | 武汉物理与数学研究所_原子分子光物理研究部 |
| 作者单位 | 1.Acad Sinica, Inst Atom & Mol Sci, Lab Mass Spectrometr & Spectroscop Studies Biomol, Taipei 10617, Taiwan 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 3.Xinjiang Normal Univ, Coll Phys & Elect Engn, Key Lab Novel Luminescent Mat & Nanostruct, Urumqi 830054, Peoples R China |
| 推荐引用方式 GB/T 7714 | Qin Chen,Tzeng Sheng-Yuan,Zhang Bing,et al. Rotamers of m-Methylanisole Studied by Mass-Analyzed Threshold Ionization Spectroscopy[J]. ACTA PHYSICO-CHIMICA SINICA,2014,30(8):1416-1425. |
| APA | Qin Chen,Tzeng Sheng-Yuan,Zhang Bing,&Tzeng Wen-Bih.(2014).Rotamers of m-Methylanisole Studied by Mass-Analyzed Threshold Ionization Spectroscopy.ACTA PHYSICO-CHIMICA SINICA,30(8),1416-1425. |
| MLA | Qin Chen,et al."Rotamers of m-Methylanisole Studied by Mass-Analyzed Threshold Ionization Spectroscopy".ACTA PHYSICO-CHIMICA SINICA 30.8(2014):1416-1425. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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