Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study
文献信息
Hiroto Tachikawa, Takahiro Fukuzumi
The ionization dynamics of an aminopyridine dimer (AP)2 has been investigated by means of the direct ab initio molecular dynamics (MD) method. It was found that the reaction process was composed of three steps after the vertical ionization of (AP)2: dimer approach, proton transfer and energy relaxation. The timescales of these processes were 50–100, 10–20, and 200 fs, respectively. The timescale of the dimer approach was dependent on the initial separation between AP+ and AP. After the ionization, AP approached gradually the ionized AP+. The proton of AP+ was transferred to AP at the nearest intermolecular distance, while the potential energy was quickly dropped according to the proton transfer. The energy relaxation of the dimer cation was significantly faster than that of the monomer cation. The mechanism of ionization dynamics of (AP)2 was discussed on the basis of the theoretical results.
相关文献
Enhancement of electroluminescence in zirconium poly carboxylic acid-based light emitting diodes by bathophenanthroline ligand
Hashem Shahroosvand, Fahimeh Nasouti, Ahmad Sousaraei, Ezeddin Mohajerani, Amir Khabbazi
DOI: 10.1039/C3CP51141C
TiO2–graphene composites with exposed {001} facets produced by a one-pot solvothermal approach for high performance photocatalyst
Rongbin Zhang
DOI: 10.1039/C3CP50942G
The effect of dimensionality of nanostructured carbon on the architecture of organic–inorganic hybrid materials
R. D. K. Misra, D. Depan, J. Shah
DOI: 10.1039/C3CP51236C
Sorption enhanced CO2 methanation
Andreas Borgschulte, Noris Gallandat, Benjamin Probst, Riccardo Suter, Elsa Callini, Davide Ferri, Yadira Arroyo, Rolf Erni, Hans Geerlings, Andreas Züttel
DOI: 10.1039/C3CP51408K
Charging a supercapacitor-like laminate with ambient moisture: from a humidity sensor to an energy harvester
Indrek Must, Urmas Johanson, Friedrich Kaasik, Inga Põldsalu, Andres Punning, Alvo Aabloo
DOI: 10.1039/C3CP51526E
Organic n-type materials for charge transport and charge storage applications
Monika Stolar, Thomas Baumgartner
DOI: 10.1039/C3CP51379C
Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues
Sergei D. Ivanov, Alexander Witt, Dominik Marx
DOI: 10.1039/C3CP44523B
Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage
Ju-Won Jeon, Yuguang Ma, Jared F. Mike, Lin Shao, Perla B. Balbuena, Jodie L. Lutkenhaus
DOI: 10.1039/C3CP51620B
Complex three-dimensional polymer–metal core–shell structures towards emission control
De-Gong Wang, Li-Gang Niu, Bin-Bin Xu, Jun-Feng Song, Qi-Dai Chen, Hong-Bo Sun
DOI: 10.1039/C3CP44051F
Nanopore-type black silicon anti-reflection layers fabricated by a one-step silver-assisted chemical etching
Yen-Tien Lu
DOI: 10.1039/C3CP51835C
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.














