Predicting Coulomb explosion fragment angular distributions using molecular ground-state vibrational motion
文献信息
Louis Minion, Jason W. L. Lee, Michael Burt
Laser-induced Coulomb explosions can be used to identify gas-phase molecular structures through correlations between fragment ion trajectories. This report presents a model for predicting these outcomes, which first establishes the neutral equilibrium geometry of a target molecule using electronic structure calculations, and then samples a probability distribution of potential ground-state configurations by allowing for zero-point vibrational motion. Candidate structures are assumed to explode instantaneously into charged fragments, and the simulated ion trajectories are correlated using recoil-frame covariance analysis. The effects of detection efficiency and fluctuating experimental conditions are also considered. The results were found to match experimental data, indicating that Coulomb explosion fragment angular distributions produced from highly-charged ions depend largely on the internal motion of the target molecule.
相关文献
Electrogenerated chemiluminescence of Ru(bpy)32+ at a black phosphorus quantum dot modified electrode and its sensing application
Lei Zhang, KaiJin Tian, YongPing Dong, HouCheng Ding, ChengMing Wang
DOI: 10.1039/C7AN01617D
Single-molecule DNA visualization using AT-specific red and non-specific green DNA-binding fluorescent proteins
Jihyun Park, Seonghyun Lee, Nabin Won, Eunji Shin, Soo-Hyun Kim, Min-Young Chun, Jungyeun Gu, Gun-Young Jung, Kwang-Il Lim, Kyubong Jo
DOI: 10.1039/C8AN01426D
C–H oxidation and chelation of a dipyrromethane mediated rapid colorimetric naked-eye Cu(ii) chemosensor
Rajamani Rajmohan, Khan Behlol Ayaz Ahmed, Sampathkumar Sangeetha, Veerappan Anbazhagan, Pothiappan Vairaprakash
DOI: 10.1039/C7AN01052D
Highly sensitive detection of hesperidin using AuNPs/rGO modified glassy carbon electrode
Yang Gao, Xiufeng Wu, Hui Wang, Wenbo Lu, Mandong Guo
DOI: 10.1039/C7AN01706E
An electrochemiluminescence cloth-based biosensor with smartphone-based imaging for detection of lactate in saliva
Yong Yao, Huijie Li, Dan Wang, Cuiling Liu, Chunsun Zhang
DOI: 10.1039/C7AN01008G
Solid matrix transformation and tracer addition using molten ammonium bifluoride salt as a sample preparation method for laser ablation inductively coupled plasma mass spectrometry
Jay W. Grate, Matthew J. O'Hara, Cynthia M. Kellogg, Samuel S. Morrison, David W. Koppenaal, George C.-Y. Chan, Xianglei Mao, Vassilia Zorba
DOI: 10.1039/C7AN00777A
Spatially offset Raman spectroscopy for photon migration studies in bones with different mineralization levels
John H. Churchwell, Allen E. Goodship
DOI: 10.1039/C7AN00408G
Dynamic sandwich-type electrochemical assay for protein quantification and protein–protein interaction
Chao Li, Yaqin Tao, Yi Yang, Chang Feng, Yang Xiang
DOI: 10.1039/C7AN01512G
Dual-template molecularly imprinted polymers for dispersive solid-phase extraction of fluoroquinolones in water samples coupled with high performance liquid chromatography
Jinhua Li, Xiaoyan Wang, Min Lv, Rong Cui
DOI: 10.1039/C8AN02133C
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://cnstatic.chemtradehub.com/structs/274/274-49-7-d749.webp)
![2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure 2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure](https://cnstatic.chemtradehub.com/structs/115/1158749-79-1-81ee.webp)

