Bifurcate localization modes of excess electron in aqueous Ca2+⋯amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion
文献情報
Ru Zhang, Yuxiang Bu
In this work, we conduct ab initio molecular dynamics simulations on the localization dynamics of an excess electron (EE) in acetamide/Ca2+ aqueous solutions with three different interaction modes of Ca2+ with acetamide: tight contact, solvent-shared state, and separated interaction. The simulated results reveal that an EE could exhibit two different localization behaviors in these acetamide/Ca2+ aqueous solutions depending on different amide⋯Ca2+ interactions featuring different contact distances. For the tight contact and solvent-shared state of amide⋯Ca2+ solutions, vertically injected diffuse EEs follow different mechanisms with different dynamics, forming a cavity-shaped hydrated electron or a hydrated amide anion, respectively. Meanwhile, for the separated state, only one localization pattern of a vertically injected diffuse EE towards the formation of hydrated amide anion is observed. The hindrance of hydrated Ca2+ and the attraction of the hydrated amide group originating from its polarity and low energy π* orbital are the main driving forces. Additionally, different EE localization modes have different effects on the interaction between the amide group and Ca2+ in turn. This work provides an important basis for further understanding the mechanisms and dynamics of localizations/transfers of radiation-produced EEs and associated EE-induced lesions and damage to biological species in real biological environments or other aqueous solutions.
関連文献
The decomposition of benzenesulfonyl azide: a matrix isolation and computational study
Guohai Deng, Xuelin Dong, Qifan Liu, Dingqing Li, Hongmin Li, Qiao Sun, Xiaoqing Zeng
DOI: 10.1039/C6CP08125H
Fast and accurate MAS–DNP simulations of large spin ensembles
Shimon Vega
DOI: 10.1039/C6CP07881H
Free-energy patterns in inclusion complexes: the relevance of non-included moieties in the stability constants
Tânia F. G. G. Cova, Sandra C. C. Nunes, Alberto A. C. C. Pais
DOI: 10.1039/C6CP08081B
Role of polar side chains in Li+ coordination and transport properties of polyoxetane-based polymer electrolytes
Ryansu Sai, Kazuhide Ueno, Kenta Fujii, Yohei Nakano, Naho Shigaki, Hiromori Tsutsumi
DOI: 10.1039/C6CP08386B
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
Zhanli Cao, Zhendong Li, Fan Wang, Wenjian Liu
DOI: 10.1039/C6CP07588F
Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa
P. Modak, Ashok K. Verma
DOI: 10.1039/C6CP07805B
Photoinduced electron transfer in layer-by-layer thin solid films containing cobalt oxide nanosheets, porphyrin, and methyl viologen
R. Sasai, Y. Kato, W. Soontornchaiyakul, H. Usami, A. Masumori, W. Norimatsu
DOI: 10.1039/C6CP07250J
A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs
Chaozheng Li, Yonggang Yang, Donglin Li, Yufang Liu
DOI: 10.1039/C6CP07716A
Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations
Minoru Otani
DOI: 10.1039/C6CP08466D
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
掲載誌
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.













![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)
![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://static.chemtradehub.com/structs/57-/57-96-5-efcc.webp)