Theoretical study of hydrogen abstraction from dimethyl ether and methyl tert-butyl ether by hydroxyl radical
文献情報
F. Atadinç, C. Selçuki, L. Sari, V. Aviyente
MP2/6-31G**//MP2/6-31G**, PMP2/6-31G**//MP2/6-31G**, MP4/6-311G(3df,2p)//MP2/6-31G**, PMP4/6-311G(3df,2p)//MP2/6-31G** and CCSD(T)/6-311++G**//MP2/6-31G** calculations have been used to investigate the H-abstraction reaction from CH3OCH3 (DME) whereas MP2/6-31G**//MP2/6-31G** and PMP2/6-31G**//MP2/6-31G** levels have been used to model the H-abstraction reaction from (CH3)3COCH3 (MTBE) by ˙OH. The methodology used has been proved to be adequate to reproduce the experimental geometrical parameters for the reactants and the C–H bond energies. The reaction rate constants for DME, calculated using the transition state theory reproduce the reported experimental results. The fact that H-abstraction is favored from the methoxy group of MTBE in comparison to the tert-butyl group has also been reproduced.
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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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