DICP OpenIR
Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations
Zhang, Lijuan; Yu, Dan; Dong, Changwu; Cheng, Min; Hu, Lili; Zhou, Zhimin; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
Keyword3-chloro-5-fluoroanisole R2pi Ab Initio Dft Conformation Effect Isotope Effect
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2013-03-01
DOI10.1016/j.saa.2012.11.049
Volume104Pages:235-242
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordANALYZED THRESHOLD IONIZATION ; QUANTUM-CHEMICAL CALCULATIONS ; CATION SPECTROSCOPY ; PHOTOELECTRON-SPECTROSCOPY ; ELECTRON-DIFFRACTION ; CL-37 ISOTOPOMERS ; O-FLUOROANISOLE ; P-FLUOROANISOLE ; GAS-PHASE ; ANISOLE
AbstractThe 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.
Language英语
WOS IDWOS:000315557800029
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137952
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Lijuan]'s Articles
[Yu, Dan]'s Articles
[Dong, Changwu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Lijuan]'s Articles
[Yu, Dan]'s Articles
[Dong, Changwu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Lijuan]'s Articles
[Yu, Dan]'s Articles
[Dong, Changwu]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.