https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:22688 n thermochemical methods are used to propose detailed mechanistic reaction pathways. These calculations indicate that oxidation of phenylvinyl radical intermediates and subsequent ring closure are key mechanistic pathways in the formation of benzofuran and chlorobenzofuran. Thermochemical and kinetic parameters presented herein will assist in further elucidation of dioxin formation mechanisms from thermolyses of hydrocarbon moieties.]]> Wed 24 Jul 2019 13:51:26 AEST ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:20347 6h-symmetry is determined by two factors - viz. the disruption of the p-conjugation of the HGF and the geometrical deformation of the HGF structure. The thermodynamically most stable structure is achieved when the former factor is minimized, and the latter factor is simultaneously maximized. Infrared (IR) spectra computed using DFT and DFTB reveal a close correlation between the relative thermodynamic stabilities of the oxidized HGF structures and their IR spectral activities. The most stable oxidized structures exhibit significant IR activity between 600 and 1800 cm⁻¹, whereas less stable oxidized structures exhibit little to no activity in this region. In contrast, Raman spectra are found to be less informative in this respect.]]> Sat 24 Mar 2018 08:02:57 AEDT ]]>