CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)
文献情報
Amit Kumar, Pradeep Kumar
The present work investigates the effect of CO2 on the CH2OO + CO reaction, employing the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level of theory. Our calculations reveal that, in the presence of CO2, the reaction barrier of the title reaction can be reduced by up to ∼5.0 kcal mol−1. In addition, it has been found that in the presence of a catalyst, three different paths become available by which the reaction can proceed. Besides, the estimated rate constant values reveal that the bimolecular rate constant for the catalyzed path can be ∼20.0 times higher than that for the uncatalyzed channel.
おすすめジャーナル

Russian Journal of Applied Chemistry

New Journal of Chemistry

Drug Discovery Today

Saudi Pharmaceutical Journal

Current Opinion in Solid State & Materials Science

Chemical Communications

Chemistry Education Research and Practice

Russian Journal of Coordination Chemistry

Russian Journal of General Chemistry

Acta Materialia
関連文献
Synthesis of ceria based superhydrophobic coating on Ni20Cr substrate via cathodic electrodeposition
F. Pedraza, S. A. Mahadik, B. Bouchaud
DOI: 10.1039/C5CP04723D
Probing the dynamics of highly excited toluene on the fs timescale
C. C. Papadopoulou, S. Kaziannis, C. Kosmidis
DOI: 10.1039/C5CP04346H
The electrochemical oxidation of toluene catalysed by Co(ii) in N-butyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide‡
S. Balaji, K. Kannan, I. S. Moon
DOI: 10.1039/C5CP04151A
Coupled phase field, heat conduction, and elastodynamic simulations of kinetic superheating and nanoscale melting of aluminum nanolayer irradiated by picosecond laser
Yong Seok Hwang, Valery I. Levitas
DOI: 10.1039/C5CP04443J
Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures
Baiqing You, Xiaocha Wang, Wenbo Mi
DOI: 10.1039/C5CP05068E
DFT-based Green's function pathways model for prediction of bridge-mediated electronic coupling
Laura Berstis, Kim K. Baldridge
DOI: 10.1039/C5CP01861G
Anomalous partitioning of water in coexisting liquid phases of lipid multilayers near 100% relative humidity
Yicong Ma, Sajal K. Ghosh, Sambhunath Bera, Zhang Jiang, Christian M. Schlepütz, Evguenia Karapetrova, Laurence B. Lurio, Sunil K. Sinha
DOI: 10.1039/C5CP04703J
How exciton-vibrational coherences control charge separation in the photosystem II reaction center
Vladimir I. Novoderezhkin, Elisabet Romero, Rienk van Grondelle
DOI: 10.1039/C5CP00582E
Why solid oxide cells can be reversibly operated in solid oxide electrolysis cell and fuel cell modes?
Kongfa Chen, Na Ai, San Ping Jiang
DOI: 10.1039/C5CP05065K
Pure and almost pure NIR emission of Tm and Tm,Yb–CeO2 under UV, X-ray and NIR up-conversion excitation: key roles of level selective antenna sensitization and charge-compensation
Daniel Avram, Bogdan Cojocaru, Adriana Urda, Ion Tiseanu, Mihaela Florea, Carmen Tiseanu
DOI: 10.1039/C5CP03458B
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
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.




