Molecular Design and Reaction Mechanisms

There are four areas of research under the umbrella of this title, which range across synthetic and mechanistic aspects of inorganic coordination chemistry and organic chemistry.

•  Energetic materials – electrochemical studies toward environmental remediation.

•  Macrocycles – synthetic organic and coordination chemistry.

•  Supramolecular construction – molecular host-guest chemistry of cucurbit[ n ]uril and associated assembly processes and physical properties.

•  An analysis of the reaction processes in the above areas, with a view toward mechanistic understanding and the implementation of synthetic techniques in molecular design.

Current Research Projects

Aspects of supramolecular chemistry utilizing cucurbit[ n ]uril (Dr Anthony Day - cross collaboration on some topics with Dr Lynne Wallace and/or Assoc. Prof. Grant Collins)

Development of new methods for explosives and contraband detection based on host-guest interactions (Dr Anthony Day, Dr Lynne Wallace, Kirsten Adelstein, Prof. Chris Lennard, Dr Paul Kirkbride)

Electrochemical remediation processes for treatment of wastewater from explosives manufacturing (Dr Lynne Wallace & Dr Anthony Day)

NTO (nitrotriazolone) is a new insensitive explosive that may replace RDX, the current military standard, in some applications. Due to its high water solubility, the wastewater from its manufacture cannot be treated by conventional means. We have been investigating alternative remediation methods based on electrochemical treatment for NTO, which may also be applicable for other organic explosives. These electrochemical methods are more environmentally friendly, since no additional chemical loading is required, and the only input is electricity.

Synthesis and characterization of new high nitrogen compounds (Dr Lynne Wallace, Dr Anthony Day, Dr Arthur Provatas, Dr Ann-Kristin Larsson)

Insensitive high explosives (IHEs) are an important area of research, due to the increased requirement for safer energetic materials in industrial and defence sectors. Azoxytriazolone (AZTO) is a new chemical species discovered by our research group, and preliminary results indicate it may possess potential as a new IHE. We are studying methods of synthesis of AZTO and other related compounds, and also investigating their solid-state and solution properties.

Synthesis and study of new iridium complexes for use in supramolecular and medicinal applications (Dr Lynne Wallace)

Many molecular devices and pharmaceuticals contain components based on transition metals such as iridium or platinum. These transition metal complexes, consisting of organic units bonded to a central metal atom, can be structurally modified to fulfill different purposes. In this project, different synthetic approaches are used to prepare new iridium complexes, and these are studied, using a range of spectroscopic and electrochemical techniques, for their potential in light-activated molecular devices and to determine their interaction with biomolecules.

Synthesis, study and characterization of mono- and di- nuclear cobalt complexes to isolate metallo rotaxanes (a mechanically interlocked metalo architectures) (Dr Mokhlesur Rahman, Dr Anthony Day)

Rotaxanes are of interest for their potential use as molecular switch, nano-shuttles, molecular electronics and molecular muscles. Transition metal complexes as stoppers also offer the possibility for synthesis of metallo polyrotaxane. Moreover, having a transition metal within this supramolecular architecture furnishes it with specific photonic, electric and magnetic properties.

Members of the Molecular Design and Reaction Mechanisms Research Group

Academic Staff

Dr Lynne Wallace (l.wallace@adfa.edu.au) BSc Edin., PhD ANU
Dr Anthony Day (a.day@adfa.edu.au) BSc, PhD ANU
Dr Mokhlesur Rahman (m.rahman@adfa.edu.au) MSc Rajsh., Dipl Chem, Dr rer nat Regensburg, MRACI, CChem

Visiting Fellow

Emeritus Professor Greg Jackson BSc (Hons), PhD Melb., DSc UNSW, FRACI, CChem

Research Students

Kirsten Adelstein - Research Topic - Explosives and contraband detection

Yunjie Zhao - Research Topic - Cucurbit[n]uril

Recent Honours Students

Christie Jane Underwood- Research Topic - The investigation and characterisation of a new potential insensitive munition derived from the electrochemical reduction of the explosive NTO

Collaborators

Assoc. Prof. G. Collins (PEMS, UNSW@ADFA)
Dr C. Harb (ITEE, UNSW@ADFA)
Dr P. Kirkbride (Australian Federal Police)
Dr A-K. Larsson (Research School of Chemistry, Australian National University)
Prof. C. Lennard (University of Canberra)
Dr A. Provatas (DSTO Weapons Systems Division)
Prof. T. Zhu (Key Laboratory of Macrocyclic and Supramolecular Chemistry of Guizhou Province, University of Guizhou, Guiyang, PR China)

From L to R: Chemistry postgraduate students Yunjie Zhao, Kirsten Adelstein and Linta Peter Chalissery with Dr Anthony Day and Dr Lynne Wallace.