Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion
文献情報
Shuzhi Wang, Roberto Bianco
Beyond its fundamental interest, the acid dissociation of nitric acid (HNO3) at an aqueous interface is of importance in a wide variety of atmospheric contexts. Here we present a Car–Parrinello molecular dynamics (CPMD) study of the second step of this process, the formation, via proton transfer (PT), of a solvent-separated ion pair (SSIP) from a contact ion pair (CIP) of the hydronium (H3O+) and the nitrate (NO−3) ions. This reaction represents an extension of our earlier CPMD study of the first PT step to produce the CIP from molecular HNO3 at various locations at and below the aqueous surface (S. Wang, R. Bianco and J. T. Hynes, J. Phys. Chem. A, 2009, 113, 1295); it is important in establishing the ionic distribution in the aqueous interfacial region, with potential consequences for heterogeneous reactions occurring in that region. We focus on the large amplitude, microscopic level motions—such as the hydrogen-bonding coordination number changes around the proton-donating and -accepting species—which are key for the CIP → SSIP PT conversion.
関連文献
A biscationic imidazolium ionic liquid immobilized on graphene oxide as an efficient heterogeneous catalyst for the synthesis of tetraketone derivatives
Padmini Gupta, Bholey Singh, Manjeet Dhama, Balaram Pani, Subho Mozumdar
DOI: 10.1039/D3NJ03812B
Ionic plastic crystals and ionic liquids containing quaternary cations with alkenyl substituents: chemical phase transformations by bromine vapor
Yosuke Nakazono, Ryota Inoue, Ryo Sumitani
DOI: 10.1039/D3NJ05633C
Natural ten-membered lactones: sources, structural diversity, biological activity, and intriguing future
Vsevolod Dubovik, Anna Dalinova, Alexander Berestetskiy
DOI: 10.1039/D3NP00013C
Structural insights into the diverse prenylating capabilities of DMATS prenyltransferases
Evan T. Miller, Oleg V. Tsodikov, Sylvie Garneau-Tsodikova
DOI: 10.1039/D3NP00036B
Efficient and durable vanadium flow batteries enabled by high-performance fluorinated poly(aryl piperidinium) membranes
Tao Ban, Maolian Guo, Yajie Wang, Jiawang Ma, Xinxin Wang, Zihui Wang, Xiuling Zhu
DOI: 10.1039/D3TA05382B
Coupling PtZn intermetallic and atomically dispersed cobalt towards efficient and stable oxygen reduction reaction catalysts
Lei Zhao, Tingting Yang, Pei Xiong, Xiaobin Niu, Jinxia Jiang, Qian Xue, Le Yu, Rui Wu
DOI: 10.1039/D3TA04591A
Estimation and photocatalytic reduction of toxic chromium metal ions from environmental samples by zinc-based nanocomposite
Manviri Rani, Jyoti Yadav, Uma Shanker
DOI: 10.1039/D3NJ04966C
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
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.














![tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure](https://static.chemtradehub.com/structs/101/1011482-37-3-88a5.webp)