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Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes
Xiao, Daoqing; Yu, Dan; Xu, Xiling; Yu, Zijun; Cheng, Min; Du, Yikui; Zheng, Weijun; Zhu, Qihe; Zhang, Cunhao
2009
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume11Issue:18Pages:3532-3538
AbstractPhenylhydrazine and its van der Waals complexes with one or two argon atoms were investigated with theoretical calculations and resonant two photon ionization (R2PI) spectroscopy. The ab initio and DFT calculations found a conversion of the orbital hybridization of the N(beta) atom from sp(3)-like in the S(0) state to sp(2)-like in the S(1) state, suggesting that the lone pair electrons of the N(beta) atom are involved in a super p-p-pi conjugation over the skeleton of phenylhydrazine in the S(1) state. The structural change of the hydrazino group in the S(1) <- S(0) electronic transition was reflected by the vibrational excitations of the hydrazino group observed in the 1C-R2PI spectrum. The band origin of the S(1) <- S(0) transition is determined to be 33610 cm(-1) and the adiabatic ionization energy (IE) of phenylhydrazine, measured by 2C-R2PI spectroscopy, is 62829 +/- 15 cm(-1). The S(1) <- S(0) electronic transitions of phenylhydrazine-Ar and phenylhydrazine-Ar(2) complexes were also observed in the 1C-R2PI spectrum, and their band origins are, respectively, red-shifted by 39 and 80 cm(-1) from that of phenylhydrazine.
DOI10.1039/b818688j
Indexed BySCI
Language英语
WOS IDWOS:000265413300023
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67850
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 100190, Peoples R China
Recommended Citation
GB/T 7714
Xiao, Daoqing,Yu, Dan,Xu, Xiling,et al. Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(18):3532-3538.
APA Xiao, Daoqing.,Yu, Dan.,Xu, Xiling.,Yu, Zijun.,Cheng, Min.,...&Zhang, Cunhao.(2009).Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11(18),3532-3538.
MLA Xiao, Daoqing,et al."Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.18(2009):3532-3538.
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