Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers

	Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers
	Dong, Changwu; Zhang, Lijuan; Liu, Sheng; Hu, Lili; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunha
刊名	journal of molecular structure
	2014-01-24
卷号	1058 页码:205-212
关键词	m-Aminostyrene Rotamer Resonant two-photon ionization Platt rule Ab initio DFT
英文摘要	the ab initio and dft calculations predict that two rotamers, cis and trans m-aminostyrene, are stable for each of the s-0, s-1 and d-0 states. in the one-color resonant two-photon ionization (1c-r2pi) spectra, the band origins of the s-1 <- s-0 electronic transitions (0(0) band) of cis and trans m-aminostyrene appear respectively at 30,937 +/- 3 and 31,141 +/- 3 cm(-1). the electronic transition energies (e-1's) of both rotamers of m-aminostyrene are lower than that of p-aminostyrene, which is contrary to the prediction according to the previous studies. the redshift of e-1's may be related to the mixing character of "l-1(b)," and "l-1(a)" in the s-1 states of the two rotamers. the 2c-r2pi spectra give the adiabatic ionization energies of 61,278 +/- 15 and 61,495 +/- 15 cm(-1) for cis and trans rotamers. the observed active modes of rotamers in the si states involve mainly the in-plane ring deformation and substituent-sensitive bending vibration. it is derived from the 1c- and 2c-r2pi spectroscopic data that the cis rotamer of m-aminostyrene is more stable than the trans rotamer by 30 +/- 30, 234 +/- 30 and 247 +/- 30 cm(-1) for the s0, s1 and d0 states, respectively. this is different from the m-aminophenol and m-aminoanisole that have a more stable trans rotamer. (c) 2013 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	analyzed threshold ionization ; jet fluorescence-spectra ; ab-initio calculations ; 2-photon ionization ; electronic spectroscopy ; torsional potentials ; vibrational-spectrum ; mass-spectrometry ; p-fluoroanisole ; gas-phase
收录类别	SCI
语种	英语
WOS记录号	WOS:000330258200026
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145858]
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, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Dong, Changwu,Zhang, Lijuan,Liu, Sheng,et al. Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers[J]. journal of molecular structure,2014,1058:205-212.
APA	Dong, Changwu.,Zhang, Lijuan.,Liu, Sheng.,Hu, Lili.,Cheng, Min.,...&Zhang, Cunha.(2014).Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers.journal of molecular structure,1058,205-212.
MLA	Dong, Changwu,et al."Resonance enhanced multiphoton ionization spectroscopy and theoretical calculations of cis- and trans-m-aminostyrene rotamers".journal of molecular structure 1058(2014):205-212.