| 查看: 2879 | 回复: 103 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
分享激光分解稀土茂和物，以及激发态分子动力学模拟的文章
|
|||
|
最近我们组在 Organometallics 杂志发表了题为Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics的文章，文章阐述了用时间飞行质谱检测激光分解的气态稀土配合物(分子束)碎片, 研究气态配合物的光分解机理，并且使用激发态分子动力学模拟来理论预测和证实光分解机理。文章涉及时间飞行质谱搭建及检测，气态配合物分子束的形成，质谱的分析，激发态分子动力学模拟，以及如何用把理论模型应用到实验中等，文章13页，引文49篇。希望得到大家批评指正，共同学习。 摘要： Unimolecular gas-phase laser-photodissociation reaction mechanisms of open-shell lanthanide cyclopentadienyl complexes, Ln(Cp)3 and Ln(TMCp)3, are analyzed from experimental and computational perspectives. The most probable pathways for the photoreactions are inferred from photoionization time-of-flight mass spectrometry (PI-TOF-MS), which provides the sequence of reaction intermediates and the distribution of final products. Time-dependent excited-state molecular dynamics (TDESMD) calculations provide insight into the electronic mechanisms for the individual steps of the laser-driven photoreactions for Ln(Cp)3. Computational analysis correctly predicts several key reaction products as well as the observed branching between two reaction pathways: (1) ligand ejection and (2) ligand cracking. Simulations support our previous assertion that both reaction pathways are initiated via a ligand-to-metal charge-transfer (LMCT) process. For the more complex chemistry of the tetramethylcyclopentadienyl complexes Ln(TMCp)3, TMESMD is less tractable, but computational geometry optimization reveals the structures of intermediates deduced from PI-TOF-MS, including several classic “tuck-in” structures and products of Cp ring expansion. The results have important implications for metal−organic catalysis and laser-assisted metal− organic chemical vapor deposition (LCVD) of insulators with high dielectric constants. Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics J Chen, AM Hochstatter, D Kilin, PS May, Q Meng… Organometallics 2014, 33, 1574−1586  om-2013-00953q_0017.gif |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : my_paper-om400953q.pdf
2015-12-11 00:45:15, 4.83 M
» 猜你喜欢
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有7人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有8人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有10人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有9人回复
-
厉娜
已经有6人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有10人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有8人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有6人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有6人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有8人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 分享激光分解稀土茂和物，以及激发态分子动力学模拟的文章
已经有104人回复
- 分享激光分解稀土茂和物，以及激发态分子动力学模拟的文章
已经有107人回复
49楼2015-12-11 07:21:53
简单回复
浅唯语12楼
2015-12-11 05:22
回复
学识决定成就13楼
2015-12-11 05:33
回复
chenjiangchao(金币+1): 谢谢参与
顶 发自小木虫Android客户端
BorjiginSMY14楼
2015-12-11 05:37
回复
chenjiangchao(金币+1): 谢谢参与
好 发自小木虫IOS客户端
