Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime
文献类型：期刊论文
| 作者 | Yu, Dan; Dong, Changwu; Yu, Zijun; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunhao |
| 刊名 | journal of molecular structure
 |
| 出版日期 | 2010-12-15 |
| 卷号 | 984期号:1-3页码:307-315 |
| 关键词 | R2PI Phenylhydrazine 1-Methylphenylhydrazine p-pi Conjugation p-p-pi Conjugation |
| 英文摘要 | based on the theoretical and rempi spectroscopic study, a comparison between 1-methylphenylhydrazine and phenylhydrazine in the excited s-1 state is conducted to reveal the formation and influence of p-p-pi conjugation. the ab initio and dft calculations predict that phenylhydrazine and 1-methylphenylhydrazine respectively have three stable conformers in the si state. however, only the conformer with p-p-pi conjugation for phenylhydrazine and the conformer with p-pi conjugation for 1-methylphenylhydrazine in the s-1 state can match the experimental results well. in the one color resonant two photon ionization (1c-r2pi) spectrum of 1-methylphenylhydrazine, the band origin of the s-1 <- s-0 transition (e-1) is determined to be 33292 +/- 3 cm(-1), which is red-shifted by 318 cm(-1) with respect to that of phenylhydrazine, but is just the same as that of n-methylaniline, showing no amino substitution effect on e-1. while the s-1 <- s-0 transition energy of phenylhydrazine is red-shifted by 419 cm(-1) with respect to that of aniline, showing a remarkable amino substitution effect on e-1. for the s-1 state, some benzene ring vibration frequencies of 1-methylphenylhydrazine are similar to those of n-methylaniline, but different from those of phenylhydrazine. with 2c-r2pi technique, the lifetimes of the s(1)0(0) state are measured to be about 9 +/- 6 ns for 1-methylphenylhydrazine and 15 +/- 6 ns for phenylhydrazine. the structural difference between phenylhydrazine and 1-methylphenylhydrazine in the s-1 state might account for their differences in transitional energy, vibrational frequencies and the lifetime of the s(1)0(0) state. (c) 2010 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 ; large-amplitude vibrations ; n-methylaniline ; electronic-transition ; molecular vibration ; ab-initio ; spectroscopy ; aniline ; spectrum ; jet |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000285659400043 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141644]  |
| 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 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Dan,Dong, Changwu,Yu, Zijun,et al. Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime[J]. journal of molecular structure,2010,984(1-3):307-315. |
| APA | Yu, Dan.,Dong, Changwu.,Yu, Zijun.,Cheng, Min.,Du, Yikui.,...&Zhang, Cunhao.(2010).Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime.journal of molecular structure,984(1-3),307-315. |
| MLA | Yu, Dan,et al."Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime".journal of molecular structure 984.1-3(2010):307-315. |
入库方式： OAI收割
来源：大连化学物理研究所
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