Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene
文献类型：期刊论文
| 作者 | Huang, Jian-Han; Huang, Ke-Long; Liu, Su-Qin; Luo, Qiong |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2007-09-01 |
| 卷号 | 25期号:9页码:1238-1241 |
| 关键词 | Resonant Two Photon Ionization Vibrational Spectrum Ionization Energy Ab Initio Density Functional Theory |
| ISSN号 | 1001-604X |
| 英文摘要 | The optimized molecular geometries of the three rotamers of m-dimethoxybenzene in the ground So and electronically excited S, states were predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S, state were studied by one color resonant two photon ionization (1C-R2PI) method, and their ionization energies were measured by two color resonant two photon ionization (2C-R2PI) experiment. The optimized molecular geometries showed that the total energy of conformer a was the lowest in the So state. Most of the active vibrations assigned from the 1C-R2PI spectrum were found to be of the in-plane ring modes. The ionization energies (IE) of conformers a, b and c were-determined to be 63521, 64487 and 63755 cm-(1) respectively. |
| 语种 | 英语 |
| WOS记录号 | WOS:000249473600004 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62773]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Huang, Jian-Han |
| 作者单位 | 1.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Jian-Han,Huang, Ke-Long,Liu, Su-Qin,et al. Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene[J]. CHINESE JOURNAL OF CHEMISTRY,2007,25(9):1238-1241. |
| APA | Huang, Jian-Han,Huang, Ke-Long,Liu, Su-Qin,&Luo, Qiong.(2007).Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene.CHINESE JOURNAL OF CHEMISTRY,25(9),1238-1241. |
| MLA | Huang, Jian-Han,et al."Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene".CHINESE JOURNAL OF CHEMISTRY 25.9(2007):1238-1241. |
入库方式： OAI收割
来源：化学研究所
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