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题名: Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole
作者: Yu, Dan1;  Dong, Changwu1;  Zhang, Lijuan1;  Cheng, Min1;  Hu, Lili1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: R2PI ;  3-Chloro-4-fluoroanisole ;  Conformational effect ;  Isotopic effect
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2011-08-10
DOI: 10.1016/j.molstruc.2011.05.058
卷: 1000, 期:1-3, 页:92-98
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 effects of conformation and isotopic substitution on the properties of 3-chloro-4-fluoroanisole (3C4FA) were studied by mass-analyzed resonant two-photon ionization (R2PI) technique and theoretical calculations. In the one color R2PI spectra, the band origins of the S-1 <- S-0 electronic transitions (0(0) bands) of cis Cl-35-3C4FA and cis Cl-37-3C4FA were found to be equivalent at 34,703 +/- 3 cm(-1), while the 0(0) bands of trans Cl-35-3C4FA and trans Cl-37-3C4FA were found to be equivalent at 34,747 +/- 3 cm(-1). Assignments of the observed vibrational bands of R2PI spectra were made mainly based on the 10-electron, 8-orbital CASSCF/6-31g calculations and on conformity with the available data of the similar aromatic molecules in the literature. With the two color R2PI technique, the adiabatic ionization energies (IEs) of as Cl-35-3C4FA and as Cl-37-3C4FA were determined to be equivalently 67,349 +/- 15 cm(-1), while the IEs of trans Cl-35-3C4FA and trans Cl-37-3C4FA were determined to be equivalently 67,595 +/- 15 cm(-1). The conformational effect on the transition energies, ionization energies and vibrational frequencies of 3C4FA is greater than the isotopic effect. The hetero-dihalogen-substitution effect on the transition energies is also discussed. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  QUANTUM-CHEMICAL CALCULATIONS ;  ELECTRON-DIFFRACTION ;  MOLECULAR-STRUCTURES ;  VIBRATIONAL-SPECTRA ;  EMISSION SPECTRA ;  P-FLUOROANISOLE ;  CATION ;  STATE ;  DIFLUOROBENZENE
语种: 英语
WOS记录号: WOS:000293929600014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142652
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Yu, Dan,Dong, Changwu,Zhang, Lijuan,et al. Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole[J]. JOURNAL OF MOLECULAR STRUCTURE,2011,1000(1-3):92-98.
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