Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene

	Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene
	Huang, Jian-Han ; Huang, Ke-Long ; Liu, Su-Qin ; Luo, Qiong
刊名	chinese journal of chemistry
	2007-09-01
卷号	25 期号:9 页码:1238-1241
关键词	resonant two photon ionization vibrational spectrum ionization energy ab initio density functional theory
英文摘要	the optimized molecular geometries of the three rotamers of m-dimethoxybenzene in the ground so and electronically excited s, states were predicted by ab initio and density functional theory (dft) calculations. their vibrational spectra in the s, state were studied by one color resonant two photon ionization (1c-r2pi) method, and their ionization energies were measured by two color resonant two photon ionization (2c-r2pi) experiment. the optimized molecular geometries showed that the total energy of conformer a was the lowest in the so state. most of the active vibrations assigned from the 1c-r2pi spectrum were found to be of the in-plane ring modes. the ionization energies (ie) of conformers a, b and c were-determined to be 63521, 64487 and 63755 cm-(1) respectively.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	dielectric effect method ; conformational equilibrium ; p-dimethoxybenzene ; spectroscopy ; 1,2-dimethoxybenzene ; complexes ; benzene ; cation
收录类别	SCI
语种	英语
WOS记录号	WOS:000249473600004
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140725]
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	1.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Huang, Jian-Han,Huang, Ke-Long,Liu, Su-Qin,et al. Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene[J]. chinese journal of chemistry,2007,25(9):1238-1241.
APA	Huang, Jian-Han,Huang, Ke-Long,Liu, Su-Qin,&Luo, Qiong.(2007).Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene.chinese journal of chemistry,25(9),1238-1241.
MLA	Huang, Jian-Han,et al."Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene".chinese journal of chemistry 25.9(2007):1238-1241.