Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science

Australian Journal of Chemistry

Australian Journal of Chemistry

Australian Journal of Chemistry - an International Journal for Chemical Science publishes research papers from all fields of chemical science, with a focus on multidisciplinary chemistry and emerging areas of research. Read more about the journalMore

Editors-in-Chief: George Koutsantonis and John Wade

Current Issue

Australian Journal of Chemistry

Volume 71 Numbers 2 & 3 2018

CH17334A Novel Strategy to Introduce 18F, a Positron Emitting Radionuclide, into a Gallium Nitrate Complex: Synthesis, NMR, X-Ray Crystal Structure, and Preliminary Studies on Radiolabelling with 18F

Taracad K. Venkatachalam, Paul V. Bernhardt, Damion H. R. Stimson, Gregory K. Pierens, Rajiv Bhalla and David C. Reutens
pp. 81-86
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Substituted diphenyl dithiosemicarbazone gallium nitrate and fluoride complexes have been synthesised and the structures confirmed by NMR and X-ray crystallography. Radiolabelling of the nitrate complexes has been performed with fluorine-18, resulting in the formation of Ga-18F complexes.

CH17354Ultrafast NH3 Sensing Properties of WO3@CoWO4 Heterojunction Nanofibres at Room Temperature

Yiming Zhao, Muhammad Ikram, Jianzhou Wang, Zhi Liu, Lijuan Du, Jiao Zhou, Kan Kan, Weijun Zhang, Li Li and Keying Shi
pp. 87-94
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A Co-W nanofibre sensor was found to exhibit excellent gas-sensing properties at room temperature, such as a response of 1.17 and 3 s to 1000 ppm NH3, and the response time always remained within 5 s for a NH3 concentration range of 1000–10 ppm, due to the single crystal CoWO4–CoWO4 homojunctions and unique massage ball-like WO3–CoWO4 heterojunctions.

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The regioselective preparation of 2,5-disubstituted pyrroles, useful structural scaffolds, is important. To this end, a protocol based on a stepwise iododesilylation and a subsequent coupling reaction, involving a 6-step pathway starting from the simplest pyrrole, has been realised. This methodology can be widely used in the synthesis of drugs, molecular wires, and high-molecular-weight polymers.

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Quantum-chemical calculations were performed on the so far elusive compounds inda- and thallabenzene. The ground states of both compounds were found to be triplets with the lowest closed-shell singlets up to 3 kcal mol−1 higher in energy. The η5 isomers were found to be energetically up to 102 kcal mol−1 below the six-membered rings.

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Introduction of the 1,3,5-benzenetricarboxylate into the zinc-triazolate system gave the 3D porous structure of 1 based on pentanuclear [Zn53-OH)2] clusters and exhibited selective gas adsorption. While a variation of BTC3−, the 5-sulfoisophthalate was introduced into the zinc-triazolate system yielding a non-porous structure of 2 constructed from pentanuclear [Zn5(trz)8] clusters, demonstrating that the secondary ligands play an important role in the formation of the final structures.

CH17420Superoxide Anion Biosensor Based on Bionic-Enzyme Hyperbranched Polyester Particles

Yanlian Niu, Sisheng Hu, Qian Zhou, Yang Liu, Yuhong Liu, Jing Zhao, Mimi Wan, Wenbo Zhao and Jian Shen
pp. 119-126
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Conventionally synthesised Mn-superoxide dismutase mimics have a multilayer sheet structure with uncontrolled shape, which wastes resources and has a low catalytic efficiency. Here, a bionic-enzyme hyperbranched polyester (HBPE-AMPA-Mn2+) has been synthesised by a self-assembly technique. Results indicate that an electrochemical biosensor based on HBPE-AMPA-Mn2+ particles has excellent electrochemical performance.

CH17406Phosphate and Phosphonate-Based Ionic Liquids as New Additives in Foeniculum vulgare Essential Oil Extraction

Luisa Pistelli, Rose Vanessa Bandeira Reidel, Piero Margari and Cinzia Chiappe
pp. 127-132
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Four ionic liquids (ILs) were added separately in the essential oil extraction of Foeniculum vulgare fruits. The use of each aqueous solution of IL afforded an increase in the essential oil yield. There is possibility of reuse of the IL solutions and no variation in the fennel essential oil composition was evidenced.

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DMT ((–)-(2R,3R)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol) is an efficient host compound for guests aniline, N-methylaniline, and N,N-dimethylaniline. This host displays high selectivity for N,N-dimethylaniline when recrystallized from various mixtures comprising these three guests. DMT may therefore have future application in the separation of these anilines.

CH17470Rapid Determination of H2S Poisoning in a Forensic Study Using a Novel Fluorescence Assay Based on Zn/Cu@BSA Nanoclusters

Lagabaiyila Zha, Weicheng Duan, Di Wen, Yadong Guo, Jie Yan, Yunfeng Chang, Jifeng Cai and Yanjun Ding
pp. 142-148
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Zn/Cu@BSA nanoclusters with strong florescence were synthesised using zinc nitrate, copper nitrate, and bovine serum albumin (BSA) as a stabilising agent, and were used for the detection of H2S poisoning based on fluorescence quenching due to the formation of a metal–sulfide precipitate.

CH17411Kinetic and Computational Studies of Rhenium Catalysis for Oxygen Atom Transfer Reactions

Abdellatif Ibdah, Heba Bani Bakar and Salwa Alduwikat
pp. 149-159
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An experimental and computational study explains the reactivity difference between the oxorhenium(v) dimer {MeReO(edt)}2 (where edt = 1,2-ethanedithiolate) and the oxorhenium(v) dimer {MeReO(pdt)}2 (pdt = 1,3-propanedithiolate). The {MeReO(edt)}2 monomerization reaction is more thermodynamically favoured than that of the {MeReO(pdt)}2 due to higher angle strain on the {MeReO(edt)}2 bridging sulfur.

CH17508A Straightforward Methodology for the Synthesis of α,ω-Telechelic Poly(dimethylsiloxane)s

María M. Soledad Lencina, Franco L. Redondo, Camila Müller, Vivina Hanazumi, Cristian Vitale, Mario D. Ninago, Daniel A. Vega, Marcelo A. Villar and Andrés E. Ciolino
pp. 160-169
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Living anionic polymerization provides one of the best approaches for synthesizing complex macromolecular structures. In this work, we report the synthesis of α,ω-telechelic poly(dimethylsiloxane)s (α,ω-PDMS) by employing a novel bifunctional initiator obtained from a commercially available siloxane precursor, diglycidylether-terminated poly(dimethylsiloxane) (PDMS-DGE).

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A label-free electrochemical aptasensor based on ordered mesoporous carbon–Fe3O4 modified screen-printed carbon electrode was constructed for rapid detection of tetracycline. The limit of detection of this aptasensor was 0.8 nM (S/N = 3). Furthermore, the aptasensor showed high specificity towards tetracycline, good reproducibility, and long-term stability.

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Discovering new UV filters or modifying well-known UV filters are important ways for the development of sunscreens. Encapsulating chemical sunscreen agent in PMMA particles can greatly reduce the skin irritation caused by direct contact with skin; moreover, the UV protection ability also showed a significant improvement.

CH17530Carbon Dioxide Utilisation for the Synthesis of Unsymmetrical Dialkyl and Cyclic Carbonates Promoted by Basic Ionic Liquids

Peter Goodrich, H. Q. Nimal Gunaratne, Lili Jin, Yuntao Lei and Kenneth R. Seddon
pp. 181-185
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An efficient and greener synthesis of unsymmetrical and cyclic organic carbonates mediated by Hünig’s base-appended ionic liquids, via carbon dioxide conversion, is described.

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A mild and eco-friendly protocol for the synthesis of 1,2,3-benzotriazine-4-(3H)-ones is described using saccharin as a cheap and efficient catalyst and tert-butyl nitrite as a diazotization reagent for the first time. The current method has advantages such as cost effectiveness, simple experimental procedure, good yield of the desired product, and metal-free as well as environmentally benign conditions.

CH17595Cyanosilylation of Aldehydes Catalyzed by Iron(III) Arylhydrazone-β-Diketone Complexes

Atash V. Gurbanov, Abel M. Maharramov, Fedor I. Zubkov, Alexander M. Saifutdinov and Firudin I. Guseinov
pp. 190-194
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Mononuclear iron(iii)-arylhydrazone-β-diketone complexes act as homogeneous catalysts for the cyanosilylation of aldehydes with trimethylsilyl cyanide, leading to cyanohydrin trimethylsilyl ethers in methanol at room temperature.

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Self-assembled nanoparticles, or nanoassemblies, of paramagnetic amphiphilic chelates have high potential as magnetic resonance imaging (MRI) contrast agents. However, due to the inherently large paramagnetic chelate as the head group (CPP <1), it is challenging to design paramagnetic amphiphiles to confer nanoassemblies with highly ordered interior nanostructures. Recent studies reporting stable, highly ordered nanoassemblies of paramagnetic amphiphilic chelates are presented here.

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Fluorogens are new generation small molecule organic dyes that offer an alternative, rapid, and non-covalent labelling strategy. These otherwise dark molecules bind to genetically encoded recognition domains, termed fluorogen activating proteins (FAPs), causing a protein-mediated constraint of rotation of a single bond within the fluorogens, and leading to increased fluorescence as high as 20000-fold.

Online Early

The peer-reviewed and edited version of record published online before inclusion in an issue

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N-Halogen succinimide (NXS), as both an oxidising reagent and a source of halogens, can be used to synthesise both asymmetric and symmetric anticancer complexes. The production of asymmetric compounds offers a further mechanism by which the pharmacokinetics can be finely tuned.

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A new isonicotiamide-based azoimine receptor has been synthesised for dual-recognition of CN and HSO4anions in aqueous media. Based on changes in absorption intensity at a particular wavelength in the presence of two aforementioned anions, as two chemical inputs, an INHIBIT logic gate has been elaborated.

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A bistable Fe–Co binuclear complex, proposed as a molecular switch, is characterized by calculating dipole moments, polarizabilities, IR/Raman, optical rotatory dispersion (ORD), and electronic and vibrational circular dichroism spectra using a time-dependent density functional theory technique. Intrinsic reaction coordinate and Duschinsky analyses are also carried out to investigate the intramolecular charge transfer (IMCT) process responsible for the bistability. The two IMCT states have distinctly different characteristics affected by cistrans isomerization.

Published online 10 April 2018

CH18018NMR and DFT Studies of 2-Oxo-1,2,3,4-tetrahydropyridines: Solvent and Temperature Effects

Hamid R. Memarian, Mahdieh Kalantari and Hassan Sabzyan
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NMR and DFT studies were carried out on various 4-aryl substituted 5-carboethoxy-2-oxo-1,2,3,4-tetrahydropyridines and their corresponding oxidation products, in order to elucidate the steric and electrostatic interactions of 4-aryl substitutions and also the effect of solvent and temperature on the characteristic peaks in the 1H NMR spectra.

Published online 09 April 2018

CH18019Synthesis of Highly Enantio-Enriched Heliespirones A and C by a Diastereoselective Aromatic Claisen Rearrangement

Philip Norcott and Christopher S. P. McErlean
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A second-generation synthesis of the spiro-epimeric natural products, heliespirones A and C, is reported. This revised strategy is concise (eight steps), highly enantioselective, and features a diastereoselective aromatic Claisen rearrangement.

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Composite inorganic coloured pigments (CICPs) with dark appearance and high solar energy reflectance have wide applications in energy efficient buildings. In this paper, we describe how dark grey and high NIR reflectance CICPs with a CuO/TiO2 core–shell structure were prepared by a composite co-precipitation method, in which the nano-CuO coated the surface of TiO2.

Published online 27 March 2018

CH18024Facile Synthesis of Pentamethylcyclopentadienyl Ruthenium Half-Sandwich Complexes by Naphthalene Displacement

Jeremy Stone, David Jago, Alexandre Sobolev, Mark Spackman and George Koutsantonis
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Ruthenium half-sandwich complexes are central in a wide range of diverse applications in the field of organometallic chemistry. As such, exploration of their preparation and reactivity is crucial for development of their chemistry. We present alternative synthetic methods for Cp*Ru(dppm)Cl, Cp*Ru(dppe)Cl, Cp*Ru(dppf)Cl, [Cp*Ru(COD)(MeCN)]+, and [Cp*Ru(bpy)(MeCN)]+ starting from the easily accessible [Cp*Ru(η6-C10H8)]+.

Published online 27 March 2018

CH18038Composite Membrane with a Calixarene-Containing Polyamide Functional Layer

Shun Ren, Dong-Qing Liu, Rui-Xiang Miao, Ze-Xian Zhu and Yu-Feng Zhang
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A tetra-calix[4]arene chloride derivative (CC) and a diamino-terminated PEG-1000 (DAP) were coated sequentially on a polysulfone (PSF) base film to prepare a thin-layer composite membrane by an interfacial polymerization technique. The thin-layer calixarene network on the PSF membrane was investigated for its application in water treatment.

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MgII alkoxide complexes bearing (benzimidazolylmethyl)amino ligands gave active catalysts for the ring-opening polymerization lactides and ε-caprolactone to afford moderate molecular polymers with fairly narrow molecular weight distributions.

Published online 14 March 2018

CH17544Synthesis and Enhanced Solar Light Photocatalytic Activity of a C/N Co-Doped TiO2/Diatomite Composite with Exposed (001) Facets

Xiongbo Dong, Zhiming Sun, Xiangwei Zhang, Xue Li and Shuilin Zheng
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A C/N co-doped TiO2/diatomite composite with exposed (001) facets was synthesised through a facile sol–gel method, and its various physicochemical properties were investigated. The mechanism for improved photocatalytic efficiency is also discussed. The as-prepared composite exhibited promising applications in dye wastewater degradation owing to its outstanding reusability and cost-effectiveness.

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The synergistic effect of aluminium tri-hydroxide (ATH) and hexaphenoxycyclotriphosphazene (HPCTP) on the flame retardancy and smoke suppression of an epoxy resin was investigated. It was confirmed that HPCTP and ATH can attract a lot of heat to slow down decomposition of the resin and produce a comprehensive protection system consisting of a non-flammable gas and solid phases during burning.

Published online 27 February 2018

CH17570Coordination-Initiated Nitroxide-Mediated Polymerization (CI-NMP)

Gérard Audran, Elena Bagryanskaya, Mariya Edeleva, Sylvain R. A. Marque, Dmitriy Parkhomenko, Evgeny Tretyakov and Svetlana Zhivetyeva
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This article describes nitroxide-mediated polymerization initiated by metal complexes–alkoxyamines. In comparison with pure alkoxyamines, complexes show a faster initiation rate, allowing a lower polymerization temperature. The faster initiation rate can be achieved by simple addition of a metal salt to a monomer–alkoxyamine mixture, avoiding the procedure of complex synthesis. This method provides easy access to metal–organic polymer materials.

Published online 19 February 2018

CH17583Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis

Malte Fugel, Florian Kleemiss, Lorraine A. Malaspina, Rumpa Pal, Peter R. Spackman, Dylan Jayatilaka and Simon Grabowsky
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The bonding situation and resonance in the nitrate anion NO3 in comparison with the related species nitric acid HNO3, FNO3, and KNO3 are investigated with a set of modern bonding descriptors from experiment and theory. Usefulness and limitations of the simple Lewis model are revealed by quantitatively assessing the weights of the Lewis structures as well as the non-Lewis contributions.

Published online 15 February 2018

CH17619Bromination of Acridine

Graham S. Chandler and Wolfgang H. F. Sasse
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This is the first report on the bromination of acridine since 1954. The bromination of acridine made in concentrated sulfuric acid and also acetic acid afforded only two species containing one bromine, with 4-bromoacridine the major product in sulfuric acid and 2-bromoacridine the major product in acetic acid. Knowing the substitutional patterns for electrophilic substitution in aza-aromatic compounds is important fundamental information.

Published online 12 February 2018

CH17621Modelling the Effect of Conformation on Hydrogen-Atom Abstraction from Peptides

Bun Chan and Leo Radom
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A ‘consistent-conformation-pathway’ approach to the study of hydrogen-abstraction reactions of small peptide models provides information that may be more relevant to larger peptides and proteins than the information obtained by the more commonly used ‘minimum-energy-structure pathway’ approach.

Published online 08 February 2018

CH17620The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences

Sajesh P. Thomas and Mark A. Spackman
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The structural diversity in polymorphs of the flexible molecule ROY challenges computational attempts to predict or rationalize their relative stability. This work explores the reliability of CE-B3LYP estimates of relative lattice energies combined with conformational energy differences.

Published online 08 February 2018

CH17581Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide–Nitric Oxide Dimer Complexes

Kim M. L. Lapere, Allan J. McKinley and Duncan Wild
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Gas phase complexes formed between halide anions and the nitric oxide molecule are investigated via ab initio calculations, mass spectrometry, and photoelectron spectroscopy. Experimental electron binding energies are provided, along with predicted geometries and binding energies for the clusters.

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Our DFT study reveals mechanistic details of nickel-catalyzed three-component coupling for transforming CO2 into a homoallylic alcohol. Our results point towards several key factors for an efficient reaction, and reaffirm the utility of computational modelling in the design of advanced reactions.

Published online 25 January 2018

CH17588The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

Manoj K. Kesharwani, Amir Karton, Nitai Sylvetsky and Jan M. L. Martin
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The S66 benchmark for non-covalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. We were able to establish convergence to the basis set limit on all components. The best compromises between accuracy and computational cost are graphically represented above.

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Ingenol-3-angelate is a potent anticancer compound. This work uses double-hybrid density functional theory to investigate the reaction mechanisms (uncatalysed and water-catalysed) for acyl rearrangements in this compound. These rearrangements may affect the potency of the drug and its shelf-life. We find that a water catalyst leads to a significant reduction in the reaction barrier heights for the acyl migrations.

Published online 16 October 2017

CH17359First Year Introductory Chemistry at the University of Western Australia: Reflections and Perceptions

Tristan D. Clemons, Robert B. Bucat and Dino Spagnoli
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This study investigated the motivations and attitudes of two student cohorts enrolled in an introductory chemistry unit, which Emeritus Professor Graham Chandler helped to create. An interview with Graham describes the origins of this unit. Therefore, this study has particular interest in this special issue celebrating Graham’s career in chemistry.

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Professor Kenneth Seddon OBE, one of AJC’s longest-standing Editors, sadly passed away on 21 January from prostate cancer. Ken was one of the world's best ionic liquids experts. His consistent unwavering support, loyalty and advocacy for AJC over the last 10 years will be sorely missed.