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Comparison between 1-methylphenylhydrazine and phenylhydrazine in the S-1 state: Structure, energies and lifetime
Yu, Dan; Dong, Changwu; Yu, Zijun; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
2010-12-15
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume984Issue:1-3Pages:307-315
AbstractBased 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.
KeywordR2pi Phenylhydrazine 1-methylphenylhydrazine P-pi Conjugation P-p-pi Conjugation
DOI10.1016/j.molstruc.2010.09.047
Indexed BySCI
Language英语
WOS IDWOS:000285659400043
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68758
Collection中国科学院化学研究所
Corresponding AuthorDu, Yikui
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
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.
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