https://novaprd-lb.newcastle.edu.au/vital/access/manager/Index ${session.getAttribute("locale")} 5 Low temperature oxidation of biphenyl in an alumina reactor: Possible initiation by O<sub>2</sub> (<sup>1</sup>∆) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:13193 2 (1∆) whose formation is catalysed by the reactor surfaces, initiates the reaction at this low temperature. Quantum chemical computations of the reaction potential energy surfaces suggest low energy pathways to the observed initial products.]]> Wed 11 Apr 2018 13:51:15 AEST ]]> Formation of toxic species in oxidation of 4-chlorobiphenyl https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:13194 Wed 11 Apr 2018 13:35:06 AEST ]]> Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene and phenol https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9026 Wed 11 Apr 2018 13:34:25 AEST ]]> Rate constants for reactions of ethylbenzene with hydroperoxyl radical and oxygen molecule https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:13190 2). In this study, reaction rate constants are derived for H abstraction by H02 from the three distinct locations of H in ethylbenzene (primary, secondary and aromatic H, with H on the ortho carbon taken as an example of unreactive aromatic H) as well as for the addition of H at the four possible sites. Rate constants are provided in the simple Arrhenius form. The dominant channel at all temperatures is found to be H abstraction from the secondary C-H bonds of the ethyl chain, whereas abstractions from the primary C-H bonds also contribute significantly at higher temperatures. Reasonable agreement was obtained with the limited literature data. Addition at the four sites of the aromatic ring and abstraction of one of the C-H aromatic bonds are rather unimportant for all temperatures. The results presented herein should be useful in modeling the lower temperature oxidation of alkylbenzenes.]]> Wed 11 Apr 2018 11:55:59 AEST ]]> Pyrolysis and decomposition pathways of alphacypermethrin under non-oxidative conditions https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9032 Wed 11 Apr 2018 11:20:03 AEST ]]> Formation of toxic species in thermal decomposition of captan https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9027 Wed 11 Apr 2018 10:29:17 AEST ]]> Predicting the heat of formation of chlorinated phenols and associated chlorine isotopologues https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:13195 37Cl on the heat of formation of a series of polychlorinated phenols.]]> Wed 11 Apr 2018 10:19:32 AEST ]]> Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9034 Wed 11 Apr 2018 09:19:45 AEST ]]> Pyrolysis of dieldrin and formation of toxic products: II: reaction mechanism https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:33495 Tue 06 Nov 2018 10:02:35 AEDT ]]> Pyrolysis of dieldrin and formation of toxic products https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:32405 Thu 31 May 2018 09:12:08 AEST ]]> Theoretical investigation into the low-temperature oxidation of ethylbenzene https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:20191 Sat 24 Mar 2018 07:51:32 AEDT ]]> Oxidation of a Model PCB (4-Chlorobiphenyl) in Catalytic and Non-Catalytic Flow Reactors and Formation of PCDF https://novaprd-lb.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 ]]> Decomposition of S-nitroso species https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:28271 −1 for S-nitrosothioacetamide and S-nitrosothiourea, respectively. The electron donating effect of methyl substitution in S-nitrosothioacetamide engenders lower activation energies with the bimolecular reaction of RSNO⁺ and RS occurring within the diffusion controlled regime at an activation energy of 17.6 kJ mol−1. For S-nitrosothiourea, a further bimolecular reaction of two RSNO⁺ molecules occurs irreversibly with an activation energy of 84.4 kJ mol−1.]]> Sat 24 Mar 2018 07:28:31 AEDT ]]> Theoretical exploration of the potential energy surface of the HOI → HIO isomerization reaction https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3503 Sat 24 Mar 2018 07:20:36 AEDT ]]> Comparative study of the decomposition of CH₄ in a nonequilibrium plasma and under high temperature pyrolytic conditions https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:23788 Sat 24 Mar 2018 07:16:26 AEDT ]]> Non-oxidative thermal decomposition of endosulfan https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:23117 Sat 24 Mar 2018 07:15:31 AEDT ]]> Non-oxidative thermal decomposition of endosulfan II. Mechanism of decomposition https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:23116 Sat 24 Mar 2018 07:15:30 AEDT ]]> Conversion of HFC-134A to noncrosslinked fluoropolymer in a nonthermal plasma https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:22079 Sat 24 Mar 2018 07:15:16 AEDT ]]>