https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer-template interactions in imprinting of 1,2,3-trichlorobenzene https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:21427 Sat 24 Mar 2018 08:05:48 AEDT ]]> Oxidation of a Model PCB (4-Chlorobiphenyl) in Catalytic and Non-Catalytic Flow Reactors and Formation of PCDF https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:28926 600°C). The low temperature phenomena have been studied by quantum chemical techniques and reaction mechanisms to explain products’ formation (including the MCD 3-chlorodibenzofuran) are given. 3-Chlorodibenzofuran (the simplest PCDF) and benzaldehyde are important low temperature products produced by O2 (1∆) in reactors (1) and (2). Both O2 (1∆) and ground state O2 (3 Σ g) can displace Cl atoms from 4-chlorobiphenyl to produce polychlorobenzenes although only O2 (1Δ) produces significant yields of chlorobenzenes at low temperatures. Styrene and naphthalene also arise from O2 displacement of Cl.]]> Sat 24 Mar 2018 07:31:26 AEDT ]]>