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

Australian Journal of Chemistry

Volume 76 Number 12 2023

Special Issue

Dedication to Brian Yates

Guest editors:
Peter Gill (School of Chemistry, University of Sydney)
Amir Karton (School of Science and Technology, University of New England)

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Although palladium-mediated extrusion–insertion (ExIn) operates for decarboxylation of benzoate followed by insertion of phenylmethylketene, low yields in the solution phase arise from side reactions involving dimerisation of the ketene.

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Aluminium hydride species have broad significance in fields ranging from organic synthesis to materials science. We present a dataset of highly accurate homolytic Al–H bond dissociation energies calculated at the CCSD(T)/CBS level. We examine the chemistry of aluminium-centred radicals and assess the performance of DFT procedures.

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Chiral oxazolidinones can be selectively cleaved from their N-acyl derivatives using LiOOH, LiOBn or LiSBn, but not LiOH, which instead favours opening of the oxazolidinone ring. DFT calculations show that the selectivity depends on the barrier for decomposition of the tetrahedral intermediate, which depends on the electron-donating capacity of the introduced nucleophile. (Image credit: Elizabeth Krenske.)


NMR spectra comparison of the NMR hydrogen shielding constants for diborane, ammonia borane and phosphine borane

1H NMR spectra of the boranes show that the two different group of hydrogens in the H3BXH3 (X═B, N and P) compounds have different roles and 11B NMR indicates the boron chemical environments are also different. (Image credit: Feng Wang.)


Counterpoise correction for Density Functional Theory is often not worth the cost; better to use a good basis set or no-cost supplement.

In a typical computational chemistry study, the use of a small ‘basis set’ is more efficient but less accurate.  The accuracy can be improved in several ways, the obvious ones being the use of (1) a large but less efficient basis set, (2) a no-cost but less flexible correction, and (3) an optimally tuned small basis set.  Which is the best?  We are finding it out in this investigation. (Image credit: Bun Chan.)

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This paper presents preliminary results of a continuous analysis of metal ions using portable digital voltammeter and specifically designed 3‐D‐printed flow‐cell device. The design of the flow‐cell included Laminar Flow simulations in order to maximise the concentration of ions to the working electrode of the voltammeter. The purpose of the flow‐cell was to eliminate the exposure of the voltammeter operator to hazardous biological or industrial samples such as urine or petroleum respectively. (Image credit: Magdalena Wajrak.)


A questioning face wondering why LnM(η1-H2), shown as a molecular structure, has not been been reported so far.

Why has no LnM(η1-H2) been reported so far? What conditions should a metal fragment fulfill to favor this coordination mode? We report our answer to these questions with a combination of DFT calculations and statistical analysis. (Image credit: L. Morán-González and F. Maseras.)


Graph of relationship between CH3 rotation constant and various toluenes determined by experiment and theory.

The analyses of spectra for a wide range of substituted toluenes indicate a large variation in methyl group structures, however, quantum chemistry calculations are shown to predict little variation. This discrepancy is attributed to an interaction between the methyl torsion (internal rotation) and vibrations affecting the experimental analyses. (Image credit: J. R. Gascooke and W. D. Lawrance.)

CH23137‘Transformative’: the threshold learning outcomes for science

Madeleine Schultz 0000-0001-7967-5147, Daniel C. Southam 0000-0001-8384-2964, Mark Buntine, Kay Colthorpe, Susan Howitt, Elizabeth Johnson, Susan Jones, Jo-Anne Kelder, Sally Kift, Wendy A. Loughlin 0000-0002-9222-5623, Glennys A. O’Brien, Simon Pyke 0000-0002-0061-5115, John Rice, Susan Rowland and Robyn Yucel
pp. 908-920

Graph showing increase in student headcount in science education over time and period of examined project in 2010–2011

The Science Threshold Learning Outcomes (TLOs) were developed by Prof. Brian Yates and Prof. Sue Jones, supported by Dr Jo-Anne Kelder, during 2010–2011 as part of the Learning and Teaching Academic Standards (LTAS) project. This manuscript documents their leadership and development of communities of practice, which have transformed tertiary science education in Australia. (Image credit: Daniel Southam.)

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