Photoelectron Spectroscopic and Theoretical Study of Aromatics−Pbm Anionic Complexes (Aromatics = C6H5, C5H4N, C4H3<

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• 作者：Zhang Sun ; Shutao Sun ; Hongtao Liu ; Qihe Zhu ; Zhen GaoZichao Tang
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：November 20, 2008
• 年：2008
• 卷：112
• 期：46
• 页码：11566-11574
• 全文大小：382K
• 年卷期：v.112,no.46(November 20, 2008)
• ISSN：1520-5215

文摘

The reactions between lead vapored by laser ablation and different aromatic molecules (C₆H₆, C₅H₅N, C₄H₄O, or C₄H₅N) seeded in argon carrier gas were studied by a reflectron time-of-flight mass spectrometer (RTOF-MS) with a photoelectron spectrometer. The adiabatic electron affinities (EAs) of the dominant anionic products Pb_mC₆H₅⁻, Pb_mC₅H₄N⁻ (m = 1−4) and Pb_mC₄H₃O⁻, Pb_mC₄H₄N⁻ (m = 1−3) dehydrogenated complexes are obtained from the photoelectron spectra with 308 and 193 nm photon, respectively. It is found that the EAs of Pb_mC₄H₄N are higher than those of Pb_mC₆H₅, Pb_mC₅H₄N, and Pb_mC₄H₃O with the same metal number m. The possible structures for Pb_mC₄H₄N⁻ complexes were calculated with density functional theory (DFT) and the most stable structure was confirmed. The adiabatic detachment energies for the most stable structure were in agreement with the experimental PES results. The calculated density of state (DOS) agrees with the experimental PES spectrum well. It was confirmed by the theoretical calculations that the C₄H₄N group bonds on lead clusters through the Pb−N σ bond.