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Vinyl chloride selectivity during epoxidation on an atomic oxygen pre-adsorbed Ag(100) surface using density functional theory (DFT) with the periodic slab model was investigated. The reaction mechanism is a two-step process where chloroethylene oxametallacycle intermediate (OMMC) is first formed and then converted to the products. Because of the asymmetry of vinyl chloride, two competitive reaction...
A systematic methodology for calculating accurate propagation rate coefficients in free-radical polymerization was designed and tested for vinyl chloride and acrylonitrile polymerization. For small to medium-sized polymer systems, theoretical reaction barriers are calculated using G3(MP2)-RAD. For larger systems, G3(MP2)-RAD barriers can be approximated (to within 1kJmol −1 ) via an ONIOM-based...
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