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题名: Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers
作者: Dong, Changwu1;  Zhang, Lijuan1;  Liu, Sheng1;  Hu, Lili1;  Cheng, Min1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunha1
关键词: m-Aminostyrene ;  Rotamer ;  Resonant two-photon ionization ;  Platt rule ;  Ab initio ;  DFT
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2014-01-24
DOI: 10.1016/j.molstruc.2013.10.068
卷: 1058, 页:205-212
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  JET FLUORESCENCE-SPECTRA ;  AB-INITIO CALCULATIONS ;  2-PHOTON IONIZATION ;  ELECTRONIC SPECTROSCOPY ;  TORSIONAL POTENTIALS ;  VIBRATIONAL-SPECTRUM ;  MASS-SPECTROMETRY ;  P-FLUOROANISOLE ;  GAS-PHASE
语种: 英语
WOS记录号: WOS:000330258200026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145858
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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