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Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes
Han, Yulun; Kilin, Dmitri S.; May, P. Stanley; Berry, Mary T.; Meng QG(孟庆国)
Department广州中国科学院沈阳自动化研究所分所
Source PublicationOrganometallics
ISSN0276-7333
2016
Volume35Issue:20Pages:3461-3473
Indexed BySCI ; EI
EI Accession number20164502977827
WOS IDWOS:000386314800008
Contribution Rank3
Funding OrganizationSouth Dakota Governor’s Office of Economic Development and NSF award EPS-0903804 ; South Dakota IDeA Networks of Biomedical Research Excellence NIH 2 P20RR016479
AbstractPhotofragmentation 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.
Language英语
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear ; Chemistry, Organic
WOS KeywordOXIDE THIN-FILMS ; ATOMIC LAYER DEPOSITION ; CHEMICAL-VAPOR-DEPOSITION ; STATE MOLECULAR-DYNAMICS ; GATE DIELECTRICS ; PHOTODISSOCIATION ; CYCLOPENTADIENYL ; CHEMISTRY ; PRECURSORS ; DECOMPOSITION
WOS Research AreaChemistry
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Document Type期刊论文
Identifierhttp://ir.sia.cn/handle/173321/19370
Collection广州中国科学院沈阳自动化研究所分所
Corresponding AuthorBerry, Mary T.; Meng QG(孟庆国)
Affiliation1.Department of Chemistry, University of South Dakota, Vermillion, SD, 57069, United States
2.Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND, 58108, United States
3.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou, 511458, China
Recommended Citation
GB/T 7714
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.
APA Han, Yulun,Kilin, Dmitri S.,May, P. Stanley,Berry, Mary T.,&Meng QG.(2016).Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes.Organometallics,35(20),3461-3473.
MLA Han, Yulun,et al."Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes".Organometallics 35.20(2016):3461-3473.
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