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题名: Resonance-enhanced two-photon ionization spectroscopy and theoretical calculations of 3,5-difluoroanisole and its Ar-containing complex
作者: Zhang, Lijuan1;  Dong, Changwu1;  Cheng, Min1;  Hu, Lili1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: 3,5-Difluoroanisole ;  R2PI ;  Quantum chemical calculations ;  Substitution effect ;  Ar-containing complex
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2012-10-01
DOI: 10.1016/j.saa.2012.07.022
卷: 96, 页:578-585
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: The structure and vibrations of 3,5-difluoroanisole (3,5-DFA) in the first electronically excited (S-1) state were studied by mass-analyzed resonant two-photon ionization (R2PI) technique as well as the quantum chemical calculations. The ab initio and density functional theory (DFT) calculations reveal that only one structure is stable for each of the S-0, S-1, and D-0 states. In the one color R2PI spectrum, the band origin of the S-1 <- S-0 electronic transition (0 degrees band) of 3,5-DFA is found to be 37,595 +/- 3 cm(-1). In the S-1 state, most of the bands observed are related to the in-plane ring deformation and out-of-plane bending vibrations. The adiabatic ionization energy (IE) of 3,5-DFA is determined to be 70,096 +/- 15 cm(-1) by the two color R2PI technique, in agreement with the values predicted by the DFT approaches. The dihalogen-substitution effects on the molecular structure, vibrational frequencies, and electronic transition and ionization energies were discussed in detail. The van der Waals complex of 3,5-DFA with argon (3,5-DFA center dot center dot center dot Ar) was also observed and studied. The 0 degrees band of 3,5-DFA center dot center dot center dot Ar complex is red-shifted by about 9 cm(-1) with respect to that of 3,5-DFA. Both the experimental data and the calculated results indicate that the formation of 3,5-DFA center dot center dot center dot Ar complex gives only a weak influence on the properties of 3,5-DFA moiety. (c) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: FLIGHT MASS-SPECTROMETRY ;  AB-INITIO CALCULATIONS ;  DER-WAALS COMPLEXES ;  VIBRATIONAL-SPECTRUM ;  INTERNAL-ROTATION ;  GAS-PHASE ;  ELECTRON-DIFFRACTION ;  MICROWAVE-SPECTRUM ;  S-1 STATES ;  THRESHOLD
语种: 英语
WOS记录号: WOS:000311248500070
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138084
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Zhang, Lijuan,Dong, Changwu,Cheng, Min,et al. Resonance-enhanced two-photon ionization spectroscopy and theoretical calculations of 3,5-difluoroanisole and its Ar-containing complex[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2012,96:578-585.
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