A theoretical study of the reactions of parent and substituted Criegee intermediates with water and the water dimer
Literature Information
Andrew B. Ryzhkov, Parisa A. Ariya
A theoretical study was performed involving the reactions of a series of atmospherically significant Criegee intermediates (CIs), including parent, mono- and dimethyl - substituted CIs, with water and the water dimer at the CCSD(T)//B3LYP/6-311+G(2d,2p) level. We investigated two reaction routes leading to α-hydroxyalkyl hydroperoxide (HAHP). According to our calculations, the most favorable route is the formation of HAHP as the result of reactions of CIs with the water dimer. The rate constants for both pathways were calculated and the dependence of overall rate constant on temperature and relative humidity was also evaluated. The implication of our results to the chemistry of the troposphere is herein discussed.
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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.










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