Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers
文献类型：期刊论文
| 作者 | Dong, Changwu; Zhang, Lijuan; Liu, Sheng; Hu, Lili; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunha |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2014-01-24 |
| 卷号 | 1058页码:205-212 |
| 关键词 | M-aminostyrene Rotamer Resonant Two-photon Ionization Platt Rule Ab Initio Dft |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2013.10.068 |
| 英文摘要 | The ab initio and DFT calculations predict that two rotamers, cis and trans m-aminostyrene, are stable for each of the S-0, S-1 and D-0 states. In the one-color resonant two-photon ionization (1C-R2PI) spectra, the band origins of the S-1 <- S-0 electronic transitions (0(0) band) of cis and trans m-aminostyrene appear respectively at 30,937 +/- 3 and 31,141 +/- 3 cm(-1). The electronic transition energies (E-1's) of both rotamers of m-aminostyrene are lower than that of p-aminostyrene, which is contrary to the prediction according to the previous studies. The redshift of E-1's may be related to the mixing character of "L-1(b)," and "L-1(a)" in the S-1 states of the two rotamers. The 2C-R2PI spectra give the adiabatic ionization energies of 61,278 +/- 15 and 61,495 +/- 15 cm(-1) for cis and trans rotamers. The observed active modes of rotamers in the Si states involve mainly the in-plane ring deformation and substituent-sensitive bending vibration. It is derived from the 1C- and 2C-R2PI spectroscopic data that the cis rotamer of m-aminostyrene is more stable than the trans rotamer by 30 +/- 30, 234 +/- 30 and 247 +/- 30 cm(-1) for the S0, S1 and D0 states, respectively. This is different from the m-aminophenol and m-aminoanisole that have a more stable trans rotamer. (C) 2013 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000330258200026 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/52817]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Du, Yikui |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Changwu,Zhang, Lijuan,Liu, Sheng,et al. Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers[J]. JOURNAL OF MOLECULAR STRUCTURE,2014,1058:205-212. |
| APA | Dong, Changwu.,Zhang, Lijuan.,Liu, Sheng.,Hu, Lili.,Cheng, Min.,...&Zhang, Cunha.(2014).Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers.JOURNAL OF MOLECULAR STRUCTURE,1058,205-212. |
| MLA | Dong, Changwu,et al."Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers".JOURNAL OF MOLECULAR STRUCTURE 1058(2014):205-212. |
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来源：化学研究所
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