Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
文献情報
Paul Winget, Eric J. Weber, Christopher J. Cramer, Donald G. Truhlar
Semiempirical molecular orbital theory and density functional theory are used to compute one-electron oxidation potentials for aniline and a set of 21 mono- and di-substituted anilines in aqueous solution. Linear relationships between theoretical predictions and experiment are constructed and provide mean unsigned errors as low as 0.02 V over a training set of 13 anilines; the error rises to 0.09 V over a test set of eight additional anilines. A good correlation is also found between oxidation potential and a simple computed property, namely the energy of the highest occupied molecular orbital for neutral anilines in aqueous solution. For the particular case of the substituted anilines, a strong correlation between oxidation potential and pKa is found, and a still stronger correlation between oxidation potential and physical organic descriptors for aromatic substituents is also found, albeit over a reduced data set.
おすすめジャーナル

Journal of Catalysis

Molecular Pharmacology

Pharmacological Reviews

Kinetics and Catalysis

Proceedings of the National Academy of Sciences of the United States of America

Journal of Medicinal Chemistry

Nature

Journal of Physics and Chemistry of Solids

Pure and Applied Chemistry

European Journal of Wood and Wood Products
関連文献
Organic n-type materials for charge transport and charge storage applications
Monika Stolar, Thomas Baumgartner
DOI: 10.1039/C3CP51379C
Stability and electronic properties of ultrathin films of silicon and germanium
Dimitrios Kaltsas, Leonidas Tsetseris
DOI: 10.1039/C3CP50944C
Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model
Xiang-kai Kong
DOI: 10.1039/C3CP51987B
Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: an ab initio thermodynamic approach
Yuhua Duan
DOI: 10.1039/C3CP51101D
High performance enzyme fuel cells using a genetically expressed FAD-dependent glucose dehydrogenase α-subunit of Burkholderia cepacia immobilized in a carbon nanotubeelectrode for low glucose conditions
Deby Fapyane, Soo-Jin Lee, Seo-Hee Kang, Du-Hyun Lim, Kwon-Koo Cho, Tae-hyun Nam, Jae-Pyoung Ahn, Jou-Hyeon Ahn, Seon-Won Kim, In Seop Chang
DOI: 10.1039/C3CP51864G
Structural specificity of alkoxy radical formation in crystalline carbohydrates
Siv G. Aalbergsjø, Eli O. Hole, Einar Sagstuen
DOI: 10.1039/C3CP50789K
Calculation of arrangement of oxygen ions and vacancies in double perovskite GdBaCo2O5+δ by first-principles DFT with Monte Carlo simulations
Hiromasa Shiiba, Toshihiro Kasuga, Robin W. Grimes, John A. Kilner
DOI: 10.1039/C3CP50316J
A versatile electrochemical cell for the preparation and characterisation of model electrocatalytic systems
Aliaksandr S. Bandarenka
DOI: 10.1039/C3CP51998H
Pressure dependent photolysis quantum yields for CH3C(O)CH3 at 300 and 308 nm and at 298 and 228 K
V. G. Khamaganov, J. N. Crowley
DOI: 10.1039/C3CP50291K
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
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.



![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://static.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)
