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) |
| 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. |
| 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 ; kinetic-energy spectroscopy ; hole-burning spectroscopy ; rotational isomers ; internal-rotation ; theoretical calculations ; substituted benzenes ; jet spectroscopy ; supersonic jet ; methyl-group |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000246738900015 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140750]  |
| 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.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：大连化学物理研究所
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