A theoretical investigation of OH formation in the gas-phase ozonolysis of E-but-2-ene and Z-but-2-ene
文献信息
The energetics and structures of reactants, intermediates, transition states and products in the reactions of ozone with E- and Z-but-2-ene have been calculated using abinitio methods (MP2/6-31G*). Clear differences between the structures of the E- and Z-ozonides are revealed, as well as the existence of two conformers of the Z-isomer. The energies of the transition states between the primary ozonides and the decomposition products (acetaldehyde and methylcarbonyl oxide) indicate differences in the yields of the syn- and anti-forms of the carbonyl oxide from the two isomers of but-2-ene. The results are discussed with reference to the higher hydroxyl radical yields measured in the gas-phase ozonolysis of E-but-2-ene compared to Z-but-2-ene.
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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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