Concerted transfer of multiple protons in acid–water clusters: [(HCl)(H2O)]2 and [(HF)(H2O)]4
文献情報
I. Zakai, M. E. Varner, R. B. Gerber
Molecular dynamics simulations using directly ab initio potentials are carried out for the ionically bonded clusters [(Cl−)(H3O+)]2 and [(F−)(H3O+)]4 to explore their transitions to the hydrogen-bonded [(HCl)(H2O)]2 and [(HF)(H2O)]4 structures during the first picosecond of simulation. Both the ionic and the H-bonded structures that are formed are highly symmetric. It is found that proton transfers are concerted in all trajectories for [(Cl−)(H3O+)]2. For [(F−)(H3O+)]4, the fully concerted mechanism is dominant but partially concerted transfers of two or three protons at the same time also occur. The concerted mechanism also holds for the reverse process of ionization of neutral acid molecules. It is suggested that the high symmetry of the ionic and the H-bonded structures plays a role in the preference for concerted transfers. Possible implications of the results for proton transfers in other systems are discussed.
関連文献
The hydrolytic behavior of N,N′-(dimethylamino)ethyl acrylate-functionalized polymeric stars
Marianne S. Rolph, Anaïs Pitto-Barry, Rachel K. O'Reilly
DOI: 10.1039/C7PY00219J
Insight into the polymerization mechanism of photoinduced step transfer-addition & radical-termination (START) polymerizations
Tianchi Xu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu
DOI: 10.1039/C7PY00709D
Green chain-shattering polymers based on a self-immolative azobenzene motif
DOI: 10.1039/C5PY01937K
Novel sulfonated poly(arylene ether sulfone) containing hydroxyl groups for enhanced proton exchange membrane properties
So Young Lee, Sukjae Hong, Jong Hyun Jang, Dirk Henkensmeier, Sung Jong Yoo, Hyoung-Juhn Kim, Sung-Hyun Kim
DOI: 10.1039/C4PY01218F
Injectable cationic hydrogels with high antibacterial activity and low toxicity
Hong Du, Xuxia Yao, Xiaodong Li, Zhiquan Shen
DOI: 10.1039/C6PY01346E
Application of an addition–fragmentation-chain transfer monomer in di(meth)acrylate network formation to reduce polymerization shrinkage stress
Parag K. Shah, Christopher N. Bowman
DOI: 10.1039/C7PY00702G
Stereochemical effects on the mechanical and viscoelastic properties of renewable polyurethanes derived from isohexides and hydroxymethylfurfural
Robert J. Kieber, III, Samantha A. Silver, Justin G. Kennemur
DOI: 10.1039/C7PY00949F
Synthesis of well-defined epoxy-functional spherical nanoparticles by RAFT aqueous emulsion polymerization
Fiona L. Hatton, Joseph R. Lovett, Steven P. Armes
DOI: 10.1039/C7PY01107E
こちらもおすすめ
「邻羟基阿托伐他汀内酯标准品」に適用される法規ガイドelinesは何ですか?
CAS番号163217-74-1の「邻羟基阿托伐他汀内酯标准品」は、GHS分類では危険物に分類されず、主にREACH規則とFDA/EPAの管理対象となります。R...
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩の主な用途は何ですか?
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩は、医薬品や合成化学の研究に広く用いられます。また、特定の薬物の前...
トランス-4-メチルピロリジン-3-オール塩酸塩はどのように合成されますか?
トランス-4-メチルピロリジン-3-オール塩酸塩は、4-メチルピロリジンの塩酸塩化によって合成されます。一般的な合成方法では、4-メチルピロリジンを塩酸に加えて...
硫雜環丁烷-1,1-二氧化物は安全ですか?
硫雜環丁烷-1,1-二氧化物は安全ではありません。毒性は報告されていませんが、高温下で分解し、可燃性があるため、高圧ガスは注意が必要です。密閉した容器で保管し、...
9-ヒドロキシエリプチシネ塩酸塩はどのように合成されますか?
9-ヒドロキシエリプチシネ塩酸塩は、エリプチシネから塩酸を添加することで合成されます。選択性は高いですが、収率は約70%です。
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮の物理化学的性質は何ですか?
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮のCAS番号は5621-86-3です。この化合物は白色の結晶性粉末で、分子量は415.03で...
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪はどのように保存すればよいですか?
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪は、直射日光を避けて暗所に、室温(15-25℃)で保管し、密閉容器に入れることで安定性を保つことができます。
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンの主な用途は何ですか?
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンは、医薬品の合成、有機合成化学、および新材料の研究で使用され...
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.










![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://static.chemtradehub.com/structs/109/109032-22-6-7c88.webp)



![[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure](https://static.chemtradehub.com/structs/100/100431-55-8-7104.webp)