Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations
文献类型：期刊论文
| 作者 | Zhang, Lijuan; Yu, Dan; Dong, Changwu; Cheng, Min; Hu, Lili; Zhou, Zhimin; Du, Yikui; Zhu, Qihe; Zhang, Cunhao |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2013-03-01 |
| 卷号 | 104页码:235-242 |
| 关键词 | 3-chloro-5-fluoroanisole R2pi Ab Initio Dft Conformation Effect Isotope Effect |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2012.11.049 |
| 英文摘要 | The ab initio and density functional theory (DFT) calculations reveal that two rotamers, denoted by cis and trans 3-chloro-5-fluoroanisole (3C5FA), are stable for each of the S-0, S-1, and D-0 states. In the one-color resonant two-photon ionization (R2PI) spectra, the band origins of the S-1 <- S-0 electronic transition (0 degrees bands) of cis Cl-35-3C5FA and cis Cl-37-3C5FA are both located at 36,468 +/- 3 cm(-1), while the 0 degrees bands of trans Cl-35-3C5FA and trans Cl-37-3C5FA are found to be 36,351 +/- 3 and 36,354 +/- 3 cm(-1). The two rotamers display very similar vibrational frequencies in the S-1 state, and the observed active modes mainly involve the in-plane ring deformation vibrations. By the two-color R2PI spectroscopy, the adiabatic ionization energies (IEs) of both isotopomers of 3C5FA are determined to be 69,720 +/- 15 cm(-1) for the cis rotamer and 69,636 +/- 15 cm(-1) for the trans rotamer. The substitution, conformation, and isotope effects on the properties of 3C5FA, including the molecular structures, vibrational frequencies, and electronic transition and ionization energies, were also discussed in detail. (c) 2012 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000315557800029 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53579]  |
| 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 | Zhang, Lijuan,Yu, Dan,Dong, Changwu,et al. Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2013,104:235-242. |
| APA | Zhang, Lijuan.,Yu, Dan.,Dong, Changwu.,Cheng, Min.,Hu, Lili.,...&Zhang, Cunhao.(2013).Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,104,235-242. |
| MLA | Zhang, Lijuan,et al."Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 104(2013):235-242. |
入库方式： OAI收割
来源：化学研究所
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