Formation of Criegee intermediates and peroxy acids: a computational study of gas-phase 1,3-cycloaddition of ozone with catechol

Literature Information

Publication Date 2019-05-16
DOI 10.1039/C9CP01312A
Impact Factor 3.676
Authors

Debojit Kumar Deb, Biplab Sarkar


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Abstract

A detailed theoretical investigation of gas-phase 1,3-cycloaddition of ozone with catechol is presented to explore the discrepancies in previous theoretical and experimental rate constants. DFT based PBE, TPSS, B3LYP, B3PW91, M06-2X, wB97XD, MN15 and high-level CCSD(T) methods are used for the calculation. Canonical transition state theory has been used to calculate the rate coefficients of individual steps. The calculated rate coefficients are compared with the experimental and previously calculated rate constant. The possible pathways for primary ozonide (POZ) formation and subsequent reactions to yield the Criegee Intermediates (CI) and peroxy acids (POA) are investigated. The endo-POZ may undergo conversion to exo-POZ or form the Creigee Intermediates. This work shows a novel pathway by which the exo-POZ can form more stable and chemically different species, peroxy acids, by abstracting an H atom from the OH group.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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