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题名: Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime
作者: Yu, Dan1;  Dong, Changwu1;  Yu, Zijun1;  Cheng, Min1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: R2PI ;  Phenylhydrazine ;  1-Methylphenylhydrazine ;  p-pi Conjugation ;  p-p-pi Conjugation
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2010-12-15
DOI: 10.1016/j.molstruc.2010.09.047
卷: 984, 期:1-3, 页:307-315
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  LARGE-AMPLITUDE VIBRATIONS ;  N-METHYLANILINE ;  ELECTRONIC-TRANSITION ;  MOLECULAR VIBRATION ;  AB-INITIO ;  SPECTROSCOPY ;  ANILINE ;  SPECTRUM ;  JET
语种: 英语
WOS记录号: WOS:000285659400043
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141644
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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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