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题名: Molecular structure, vibrational spectrum and ionization energy of m-dimethoxybenzene
作者: Huang, Jian-Han;  Huang, Ke-Long;  Liu, Su-Qin;  Luo, Qiong
关键词: resonant two photon ionization ;  vibrational spectrum ;  ionization energy ;  ab initio ;  density functional theory
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2007-09-01
卷: 25, 期:9, 页:1238-1241
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: DIELECTRIC EFFECT METHOD ;  CONFORMATIONAL EQUILIBRIUM ;  P-DIMETHOXYBENZENE ;  SPECTROSCOPY ;  1,2-DIMETHOXYBENZENE ;  COMPLEXES ;  BENZENE ;  CATION
语种: 英语
WOS记录号: WOS:000249473600004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140725
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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