Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states
文献类型：期刊论文
| 作者 | Huang, Jianhan; Huang, Kelong; Liu, Suqin; Luo, Qiong; Tzeng, Wenbih |
| 刊名 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
 |
| 出版日期 | 2007-05-20 |
| 卷号 | 188期号:2-3页码:252-259 |
| 关键词 | Two Color Resonant Two Photon Ionization (2c-r2pi) Mass Analyzed Threshold Ionization (Mati) Band Origin Ionization Energy (Ie) Ab Initio Density Functional Theory (Dft) |
| ISSN号 | 1010-6030 |
| DOI | 10.1016/j.jphotochem.2006.12.016 |
| 英文摘要 | The optimized molecular structures of cis and trans m-cresol in the ground S-0, electronically excited S-1, and cationic D-0 states are predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S-1 and D-0 states are recorded by two color resonant (1 + 1') two photon ionization (2C-R2PI) and mass analyzed threshold ionization (MATI) methods. In consideration of the optimized geometries, the trans rotamer is more stable than the cis one in the S-0 state. Upon the S-1 <- S-0 excitation, the aromatic ring expansion is expected, and the interaction of the OH group with the ring is enhanced. On the D-0 <- S-1 transition, the bond length of the Cl-O7 bond is further shortened, exhibiting a partial double bond character in the D-0 state. The band origins of cis and trans m-cresol are measured to be 35,982 +/- 2 and 36,098 +/- 2 cm(-1) by the 2C-R2PI method, and their adiabatic ionization energies (IE) are determined to be 66,933 +/- 5 and 67,084 +/- 5 cm(-1) by the MATI technique. Comparison of the IE of o-, m-, p-cresol, and phenol gives the order as: p < o < m < phenol. Analysis of the spectroscopic features of cis and trans m-cresol in the S-1 and D-0 states shows that different orientations of the OH group with respect to the CH3 group slightly influence the vibrational frequency of the in-plane ring deformation. (C) 2007 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000246738900015 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62971]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Huang, Jianhan |
| 作者单位 | 1.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China 2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan 3.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, Jianhan,Huang, Kelong,Liu, Suqin,et al. Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2007,188(2-3):252-259. |
| APA | Huang, Jianhan,Huang, Kelong,Liu, Suqin,Luo, Qiong,&Tzeng, Wenbih.(2007).Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,188(2-3),252-259. |
| MLA | Huang, Jianhan,et al."Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 188.2-3(2007):252-259. |
入库方式： OAI收割
来源：化学研究所
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