| Molecular Structure, Vibrational Spectrum and Ionization Energy of m-Dimethoxybenzene |
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| 作者姓名： | 黄健涵 黄可龙 刘素琴 罗琼 |
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| 作者单位： | [1]College of Chemistry and Chemical Engineering,Central South University,Changsha,Hunan410083,China [2]The State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,ChineseAcademy of Sciences, Beijing100080,China |
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| 基金项目： | Project supported by the Science Foundation of CSU （No. 76112156） and the Postdoctoral Science Foundation of CSU （No. 748160000）.
Acknowledgments We gratefully thank Prof. TZENG, Wen-Bih （IAMS, Academia Sinica, Taipei） for providing the T0F-MS and helpful discussions . |
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| 摘 要： | The optimized molecular geometries of the three rotamers of m-dimethoxybenzene in the ground So and electronically excited Sl states were predicted by ab initio and density functional theory （DFF） calculations. Their vibrational spectra in the St 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.
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| 关 键 词： | 分子结构 振动光谱 电离化能量 m-二甲氧苯 |
| 修稿时间： | 2006-11-01 |
Molecular Structure, Vibrational Spectrum and Ionization Energy of m-Dimethoxybenzene |
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| HUANG Jian-Han,HUANG Ke-Long,LIU Su-Qin,LUO Qiong.Molecular Structure, Vibrational Spectrum and Ionization Energy of m-Dimethoxybenzene[J].Chinese Journal of Chemistry,2007,25(9):1238-1241. |
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| Authors: | HUANG Jian-Han HUANG Ke-Long LIU Su-Qin LUO Qiong |
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| Institution: | 1. College of Chemistry and Chemical Engineering, Central South University, Changsha, Hunan 410083, China ;2. The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China |
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| Abstract: | The optimized molecular geometries of the three rotamers of m‐dimethoxybenzene in the ground S0 and electronically excited S1 states were predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S1 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 S0 state. Most of the active vibrations assigned from the 1C‐R2PI spectrum were found to be of the in‐plane ring modes. The ioniza‐ tion energies (IE) of conformers a, b and c were determined to be 63521, 64487 and 63755 cm?1, respectively. |
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| Keywords: | resonant two photon ionization vibrational spectrum ionization energy ab initio density functionaltheory |
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