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题名: Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes
作者: Han, Yulun; Kilin, Dmitri S.; May, P. Stanley; Berry, Mary T.; Meng QG(孟庆国)
作者部门: 广州中国科学院沈阳自动化研究所分所
刊名: Organometallics
ISSN号: 0276-7333
出版日期: 2016
卷号: 35, 期号:20, 页码:3461-3473
收录类别: SCI ; EI
产权排序: 3
项目资助者: South Dakota Governor’s Office of Economic Development and NSF award EPS-0903804 ; South Dakota IDeA Networks of Biomedical Research Excellence NIH 2 P20RR016479
摘要: Photofragmentation mechanisms of gas-phase lanthanide tris(isopropylcyclopentadienyl) complexes, Ln(iCp)3, were studied through experimental photoionization time-of-flight mass spectrometry (PI-TOF-MS). A DFT-based time-dependent excited-state molecular dynamics (TDESMD) algorithm, under standard approximations, was used to simulate the photofragmentation process. Two competing reaction pathways, intact ligand stripping and ligand cracking within the metal-ligand complex, were hypothesized based on experimental data. It was evident that intramolecular hydrogen, methyl, and isopropyl abstraction play an important role in the ligand-cracking reaction pathway, leading to metal carbide and metal hydrocarbide products. The TDESMD simulations also produced branching reaction pathways for ligand ejection and ligand cracking and further suggested that both pathways are initiated by ligand-to-metal charge transfer. Although the simulations reproduced several of the proposed reactions and several of the products of cracking observed in the PI-TOF mass spectra, differences between the simulation and experimental results suggest specific directions for improvement in the computational model.
语种: 英语
WOS记录号: WOS:000386314800008
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sia.cn/handle/173321/19370
Appears in Collections:广州中国科学院沈阳自动化研究所分所_期刊论文

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Recommended Citation:
Han, Yulun,Kilin, Dmitri S.,May, P. Stanley,et al. Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes[J]. Organometallics,2016,35(20):3461-3473.
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文件名: Photofragmentation Pathways for Gas-Phase.pdf
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