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 Number 1 2018

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The co-operative stabilizations associated with the bending of the σC–C toward C–F bonds and total hyperconjugative generalized anomeric effect in the cis-configuration of 1,2-difluoroethene overcome the destabilizations associated with the exchange component and dipole–dipole interactions, leading to the preference of the cis-configuration in the compound.

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The present paper reports a new hybrid cyclohexaphosphate which was characterized by different techniques (NMR, IR, UV-vis) and evaluated (electrical and biological). This reported compound exhibits an acidic character which is rarely observed with this type of condensed phosphate. In addition, this material is distinguished from others by its higher thermal stability and more pronounced antioxidant activity.

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A series of carbon-based solid acid catalysts derived from biomass was prepared and used for the conversion of fructose to 5-HMF, which is a very important platform chemical due to its unique chemical structure. The results suggest that sulfonated carbon materials exhibit remarkable catalytic capability for fructose dehydration to 5-HMF.

CH17202Investigation of Hybrid Materials Based on Polyurethane Modified with Aliphatic Side Chains Combined with Nano-TiO2

Jie Zhang, Nanjie Zhang, Quan Liu, Haojun Ren, Pengfei Li and Kang Yang
pp. 47-57
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Polyurethanes (PUs) were synthesised using methylene diphenyl diisocyanate (MDI), polytetrahydrofuran ether diol (PTMG), and chain extenders containing different amounts of aliphatic side chains. Hybrid materials were then prepared by reacting the PUs with nano-TiO2. The effects of different molecular structures of the chain extenders on the surface properties of PU coatings and the hybrid materials were investigated.

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N,N-Dialkyl-N′-chlorosulfonyl chloroformamidines 1 reacted regioselectively with benzimidazoles bearing an activated methylene group at C2 to afford derivatives of the new benzo[4,5]imidazo[1,2-b][1,2,6]thiadiazine ring system. Substitution reactions of the new system occurred selectively at N5 (not at N2).

CH17214An Injectable Oxidized Carboxymethyl Cellulose/Polyacryloyl Hydrazide Hydrogel via Schiff Base Reaction

Xueying Sheng, Xian Li, Mengting Li, Renyi Zhang, Shuang Deng, Wangkai Yang, Guanjun Chang and Xu Ye
pp. 74-79
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A series of injectable oxi-CMC/PAH hydrogels was prepared via a Schiff base reaction under physiological conditions. The oxi-CMC6/PAH3 hydrogel exhibited good comprehensive properties and in vitro sustained release of BSA, showing that it could be potentially applied in the fields of drug delivery vehicles, tissue engineering, and cell encapsulation materials.

Online Early

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

Published online 20 February 2018

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
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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.

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 14 February 2018

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
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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.

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.

Published online 30 January 2018

CH17503A Label-Free Electrochemical Aptasensor for the Rapid Detection of Tetracycline Based on Ordered Mesoporous Carbon–Fe3O4

Xuejia Zhan, Guangzhi Hu, Thomas Wagberg, Dongwei Zhang and Pei Zhou
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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.

Published online 30 January 2018

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
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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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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.

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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.

Published online 05 January 2018

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
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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.

Published online 19 December 2017

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

Abdellatif Ibdah, Heba Bani Bakar and Salwa Alduwikat
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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.

Published online 08 December 2017

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
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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.

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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.

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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 22 November 2017

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
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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.

Published online 22 November 2017

CH17492Fluorogens: Generating Receptor-Specific Turn-On Fluorescence

Joshua W. Conner
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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.

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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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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.

Published online 27 October 2017

CH17341Regioselective Synthesis of 2,5-Disubstituted Pyrroles via Stepwise Iododesilylation and Coupling Reactions

Qixin Yu, Xiaoyu Li, Xinyue Wang and Jianhui Liu
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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.

Published online 18 October 2017

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
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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.

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.

Published online 11 October 2017

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
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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.

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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.