https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13407 Wed 11 Apr 2018 15:01:06 AEST ]]> https://nova.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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13194 Wed 11 Apr 2018 13:35:06 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9026 Wed 11 Apr 2018 13:34:25 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13405 Wed 11 Apr 2018 13:26:13 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13406 Wed 11 Apr 2018 12:25:47 AEST ]]> https://nova.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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9032 Wed 11 Apr 2018 11:20:03 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9027 Wed 11 Apr 2018 10:29:17 AEST ]]> https://nova.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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9034 Wed 11 Apr 2018 09:19:45 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12061 Sat 24 Mar 2018 10:33:05 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8034 Sat 24 Mar 2018 08:36:48 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:1400 Sat 24 Mar 2018 08:28:01 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:1753 Sat 24 Mar 2018 08:27:27 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12465 Sat 24 Mar 2018 08:17:50 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12461 Sat 24 Mar 2018 08:17:50 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9888 Sat 24 Mar 2018 08:12:47 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21066 Sat 24 Mar 2018 07:59:25 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18370 Sat 24 Mar 2018 07:52:39 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20191 Sat 24 Mar 2018 07:51:32 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4970 Sat 24 Mar 2018 07:46:56 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30332 Sat 24 Mar 2018 07:31:49 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28939 Sat 24 Mar 2018 07:31:27 AEDT ]]> https://nova.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 ]]> https://nova.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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28112 Sat 24 Mar 2018 07:24:58 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3503 Sat 24 Mar 2018 07:20:36 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3459 Sat 24 Mar 2018 07:20:28 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23788 Sat 24 Mar 2018 07:16:26 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22079 Sat 24 Mar 2018 07:15:16 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23141 Sat 24 Mar 2018 07:10:40 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24027 Fri 04 Nov 2016 13:09:52 AEDT ]]>