Prediction of the standard potentials for one-electron oxidation of N,N,N′,N′ tetrasubstituted p-phenylenediamines by calculation
文献情報
Cecilie L. Andersen, Evanildo G. Lacerda, Jr, Jørn B. Christensen, Stephan P. A. Sauer, Ole Hammerich
The formal potentials for the reversible one-electron oxidation of N,N,N′,N′ tetrasubstituted p-phenylenediamines in acetonitrile have been applied as a test set for benchmarking computational methods for a series of compounds with only small structural differences. The aim of the study is to propose a simple method for calculating the standard oxidation potentials, and therefore, the protocol is progressively developed by adding more terms in the energy expression. In addition, the effect of including implicit solvation models (IEFPCM, CPCM, and SMD), larger basis sets, and correlation methods are investigated. The oxidation potentials calculated using the G3MP2B3 approach with IEFPCM resulted in the best fit (R2 = 0.9624), but the slope of the correlation line, 0.74, is far from the optimal value, 1.00. B3LYP/6-311++G(d,p) and TPSSh/6-311++G(2d,p) yielded only slightly less consistent data (R2 = 0.9388 and R2 = 0.9425), but with much better slopes, 1.00 and 0.94, respectively. We conclude that it is important to investigate the basis set size and treatment of electron correlation when calculating oxidation potentials for N,N,N′,N′ tetrasubstituted p-phenylenediamines.
関連文献
How many bound valence states does the C60− anion have?
Shachar Klaiman, Lorenz S. Cederbaum
DOI: 10.1039/C6CP00667A
Hierarchical core/shell structure of MnO2@polyaniline composites grown on carbon fiber paper for application in pseudocapacitors
MinHo Yang, Seok Bok Hong, Bong Gill Choi
DOI: 10.1039/C5CP04761G
First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties
Zhaoyong Guan, Chen Si, Shuanglin Hu
DOI: 10.1039/C6CP01263A
Dielectric function of two-phase colloid–polymer nanocomposite
S. Mitzscherling, Q. Cui, W. Koopman
DOI: 10.1039/C5CP04326C
Controlling electron emission from the photoactive yellow protein chromophore by substitution at the coumaric acid group
Michael A. Parkes, Ciara Phillips, Michael J. Porter, Helen H. Fielding
DOI: 10.1039/C6CP00565A
A diminutive modification in arylamine electron donors: synthesis, photophysics and solvatochromic analysis – towards the understanding of dye sensitized solar cell performances
Venkatesan Srinivasan, Murugesan Panneer, Madhavan Jaccob, Nagaraj Pavithra, Sambandam Anandan, Arunkumar Kathiravan
DOI: 10.1039/C5CP05338B
Electrochemical oxidation of 2-propanol over platinum and palladium electrodes in alkaline media studied by in situ attenuated total reflection infrared spectroscopy
Takeou Okanishi, Yu Katayama, Ryota Ito, Hiroki Muroyama, Toshiaki Matsui, Koichi Eguchi
DOI: 10.1039/C5CP07518A
How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra
DOI: 10.1039/C5CP07483E
Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations
Junwei Lucas Bao, Donald G. Truhlar
DOI: 10.1039/C6CP00816J
Interfacial charge-transfer transitions in a TiO2-benzenedithiol complex with Ti–S–C linkages
Jun-ichi Fujisawa, Ryuki Muroga, Minoru Hanaya
DOI: 10.1039/C5CP05046D
こちらもおすすめ
3-イチチルビフェニルはどのように合成されますか?
3-イチチルビフェニルは、ビフェニルとイチプロピオニトリルを回収率約90%で反応させて合成されます。触媒は通常、亜リチウムホウ素を用います。
8-溴-5-三氟甲基喹啉はどのように合成されますか?
8-溴-5-三氟甲基喹啉は、5-トリフルオロメチル-2-メチル-1,3-ベンゼンジオールをブロモエタノールと反応させて生成します。この反応は塩基性条件下で行われ...
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品はありますか?
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品としては、4-...
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向や研究トレンドはどのようなものでしょうか?
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向は、主に産業用途での需要により影響を受けます。研究トレンドとし...
イソステアロイルグリセリルは安全ですか?
イソステアロイルグリセリルは一般的に安全性が高いとされていますが、過度な使用や個人差により皮�owsん炎などの反応が起こる可能性があります。使用前に医師に相談す...
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向や研究トレンドはどうですか?
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向は、医薬品や合成化学の研究分野で注目を集めています。新興研究は、該当化合物の合成改良と生体内での作用メカニズ...
3-チオフェンスチオールの物理化学的性質は何ですか?
3-チオフェンスチオールのCAS番号は7774-73-4です。結晶性の白色粉末で、分子量は122.17です。この化合物は水に微溶解し、エタノールやジクロロメタン...
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは安全ですか?
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは一定の安全性基準を満たしていま...
CAS番号1316822-90-8の化合物は安全ですか?
CAS番号1316822-90-8の化合物は安全性に関しては評価が不足していますが、一般的には生物学的に活性な物質であり、取り扱いには適切な安全防護措置が必要で...
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸はどのように保存すればよいですか?
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸は、冷暗所で保存し、直射日光から遠ざけてください。容器は密閉し、高湿度や高温を避けて保管してください。
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.













![(2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure (2R,6S)-6-[(Benzyloxy)methyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-morpholinecarboxylic acid structure](https://static.chemtradehub.com/structs/109/1093085-91-6-3382.webp)
![N-{15-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}-2-(2-propyn-1-yloxy)acetamide structure N-{15-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}-2-(2-propyn-1-yloxy)acetamide structure](https://static.chemtradehub.com/structs/210/2101206-92-0-2eb5.webp)