REMPI and MATI spectroscopic study of selected cis and trans 3-chlorostyrene rotamers

	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
刊名	journal of molecular spectroscopy
	2014
卷号	295 页码:62-62
关键词	3-Chlorostyrene Rotamer REMPI MATI Ab initio Isotopomers DFT
英文摘要	the 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.
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	physics, atomic, molecular & chemical ; spectroscopy
研究领域[WOS]	physics ; spectroscopy
关键词[WOS]	analyzed threshold ionization ; resonant 2-photon ionization ; ab-initio calculations ; rydberg states ; vibrational-spectrum ; cl-37 isotopomers ; infrared-spectra ; energy ; isomerization ; cation
收录类别	SCI
语种	英语
WOS记录号	WOS:000330260400011
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137993]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
推荐引用方式 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.