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Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole
Yu, Dan; Dong, Changwu; Zhang, Lijuan; Cheng, Min; Hu, Lili; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
2011-08-10
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume1000Issue:1-3Pages:92-98
AbstractThe 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.
KeywordR2pi 3-chloro-4-fluoroanisole Conformational Effect Isotopic Effect
DOI10.1016/j.molstruc.2011.05.058
Indexed BySCI
Language英语
WOS IDWOS:000293929600014
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73452
Collection中国科学院化学研究所
Corresponding AuthorDu, Yikui
AffiliationChinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Yu, Dan.,Dong, Changwu.,Zhang, Lijuan.,Cheng, Min.,Hu, Lili.,...&Zhang, Cunhao.(2011).Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole.JOURNAL OF MOLECULAR STRUCTURE,1000(1-3),92-98.
MLA Yu, Dan,et al."Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole".JOURNAL OF MOLECULAR STRUCTURE 1000.1-3(2011):92-98.
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