CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)
文献信息
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.
期刊推荐

Chemical Communications

Russian Journal of General Chemistry

Journal of Peptide Science

Organic Process Research & Development

Russian Journal of Bioorganic Chemistry

Russian Journal of Organic Chemistry

Russian Journal of Applied Chemistry

Journal of Saudi Chemical Society

Russian Chemical Bulletin

Acta Materialia
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来源期刊
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.


![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://cnstatic.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)

