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Photoionization of Ferrocene by Using Synchrotron Radiation
Wang Juan,Sheng Liusi,Zhang Yunwu*
Author NameAffiliationE-mail
Wang Juan National Synchrotron Radiation LaboratoryUniversity of Science and Technology of ChinaHefei 230029  
Sheng Liusi National Synchrotron Radiation LaboratoryUniversity of Science and Technology of ChinaHefei 230029  
Zhang Yunwu* National Synchrotron Radiation LaboratoryUniversity of Science and Technology of ChinaHefei 230029 ywzhang@ustc.edu.cn 
Abstract:
The vacuum ultraviolet photoionization of ferrocene has been studied by using synchrotron radiation and a time-of-flight(TOF)mass spectrometer. The photoionization TOF mass spectrum and photoionization efficiency (PIE)curves of some ions were measured. VUV absorption by ferrocene results in Fe(C5H5)2+,FeC5H5+,Fe+,FeC3H3+,FeC3H+,C10H9+,C10H8+ and C5H6+. The ionization potential(IP)of ferrocene is determined to be (6.78±0.05)eV. The appearance potential(AP)of the fragment FeC5H5+ was measured to be(13.40±0.10)eV. In addition,theoretical calculations with the density functional method B3LYP and the basis set 6-31G(d)have been carried out. The calculation result shows that the ionization potential of ferrocene is 6.16 eV,which is smaller than that from the experiment because the ionization potential from calculation is adiabatic value and the experimental result is vertical value. Due to the limited available computational cost,the case of the electron spin S=1/2 for Fe is only considered,which may lead to some low precision in calculation. So the calculation result is just as references. The appearance potential of FeC5H5+ is 12.17 eV,which is also smaller than the experimental value. According to the experimental and calculation results,the bond energies of D0(FeC5H5+-C5H5),D0(Fe+-C5H5),D0(C5H5-Fe+-C5H5)have been evaluated and the possible channels of dissociation photoionization have been analyzed. Sequential elimination of C5H5 ligands is a major dissociation channel,but concerted elimination of two C5H5 ligands also takes place.
Key words:  Ferrocene,Synchrotron radiation,Photoionization,Time-of-flight mass spectrometer
FundProject:
二茂铁的同步辐射光电离
王娟,盛六四,张允武*
摘要:
利用同步辐射和飞行时间质谱,研究了二茂铁的真空紫外光电离,得到了该分子的电离势为(6. 78±0. 5)eV,碎片离子FeC5H5+的出现势为(13. 40±0.10)eV. 根据实验结果,分析了二茂铁的主要光电离解离通道,估算了分子及离子的键解离能. 用密度泛涵的方法对该分子离子及一些主要的碎片离子进行了初步的量化计算,得到了二茂铁的电离势和一些碎片的出现势. 利用量化计算的数据还估算了分子及离子的键解离能,并与文献值进行了比较.
关键词:  二茂铁  同步辐射  光电离  飞行时间质谱
DOI:10.1088/1674-0068/17/2/121-125
分类号: