DICP OpenIR
REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers
Dong, Changwu; Zhang, Lijuan; Liu, Sheng; Hu, Lili; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
Keyword3-chlorostyrene Rotamer Rempi Mati Ab Initio Isotopomers Dft
Source PublicationJOURNAL OF MOLECULAR SPECTROSCOPY
2014
DOI10.1016/j.jms.2013.11.005
Volume295Pages:62-62
Indexed BySCI
SubtypeCorrection
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectPhysics, Atomic, Molecular & Chemical ; Spectroscopy
WOS Research AreaPhysics ; Spectroscopy
WOS KeywordANALYZED THRESHOLD IONIZATION ; RESONANT 2-PHOTON IONIZATION ; AB-INITIO CALCULATIONS ; RYDBERG STATES ; VIBRATIONAL-SPECTRUM ; CL-37 ISOTOPOMERS ; INFRARED-SPECTRA ; ENERGY ; ISOMERIZATION ; CATION
AbstractThe ab initio and DFT calculations predict two stable rotamers, cis and trans, for 3-chlorostyrene in each of the S-0, S-1 and D-0 states. In the two-color resonant two-photon ionization (2C-R2PI) spectra, the band origins of S-1 <- S-0 electronic transition of cis and trans 3-chlorostyrene appears respectively at 33 766 +/- 3 and 34 061 +/- 3 cm(-1). The mass-analyzed threshold ionization (MATI) spectra give the adiabatic ionization energies of 69 701 +/- 4 cm(-1) and 69 571 +/- 4 cm(-1) for cis and trans rotamers. Within the experimental detection limit, the measured transition energies are the same for both the Cl-35 and Cl-37 isotopomers. The observed active modes of rotamers in the S-1 and D-0 states involve mainly the in-plane ring deformation and substituent-sensitive bending vibration. It is derived from the 2C-R2PI and MATI spectroscopic data that the cis rotamer is more stable than the trans rotamer by 218 +/- 30, 513 +/- 30 and 88 +/- 30 cm(-1) for the S-0, S-1 and D-0 states, respectively. (C) 2013 Elsevier Inc. All rights reserved.
Language英语
WOS IDWOS:000330260400011
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/321008/137993
Collection中国科学院大连化学物理研究所
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
Dong, Changwu,Zhang, Lijuan,Liu, Sheng,et al. REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2014,295:62-62.
APA Dong, Changwu.,Zhang, Lijuan.,Liu, Sheng.,Hu, Lili.,Cheng, Min.,...&Zhang, Cunhao.(2014).REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers.JOURNAL OF MOLECULAR SPECTROSCOPY,295,62-62.
MLA Dong, Changwu,et al."REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers".JOURNAL OF MOLECULAR SPECTROSCOPY 295(2014):62-62.
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