Research Interests
VISION AND PHILOSOPHY
Atom and Energy Efficiency in Chemical Reactions Guided by Gas Phase Analysis
We are interested in the rational design of efficient catalyst and enzyme-like molecules. Understanding the intrinsic properties of molecules, molecular building blocks and aggregates is key to realizing the bottom-up design of functional molecules and materials, and catalysts. We are developing specialised techniques to sample and analyze structures and properties of such molecular units from solution. We also examine the detail of such molecular units in isolation, for example, via the pristine gas phase environment of highly specialized or modified mass spectrometers, and also predicting their properties using computational chemistry.
UN Sustainable Development Goals (SDG)
We are motivated by the set of Goals developed United Nations around sustainable development. Along with helping create more efficient chemical reactions mentioned above, we are particularly interested in agrochemicals used in food crops, which have implications in meeting global food demand, environmental remediation, water quality and health. Our fundamental research is helping illuminate properties of various classes of agrochemicals already being used globally at scale. A big advantage in our lab is the properties of toxins such as heavy metals and pesticides can also be monitored in a safe manner inside of a mass spectrometer.
Equity, Diversity and Inclusion (EDI) in Research
We are driven to share a world where EDI is the norm and not an exception. We are consistently working towards a research group culture that honors the principles of diversity, equity, and inclusion. This includes having a supportive environment for all members to reach their full potential and be given opportunities to thrive. We are also on the lookout for research projects that support traditionally under-represented problems or scholars.
TECHNIQUES AND APPROACH
Mass spectrometry as a probe for molecular self-assembly
The significant industrial potential of self-assembly to fabricate highly functional materials is hampered by a lack of knowledge of critical reaction intermediates, mechanisms and kinetics. Our group’s research addresses this knowledge gap by developing methods to (1) directly observe the molecular evolution of model self-assembly reactions with high temporal and structural resolution and (2) interrogate the intrinsic gas phase functionality of the assemblies themselves, including aggregation, inclusion and disassembly behaviours. This will determine the critical link between the assemblies’ structure and function, and provide the rational framework needed for optimising and directing synthetic outcomes.
Electrospray ionization-mass spectrometry (ESI-MS) is an effective technique for characterising reaction intermediates in synthetic and catalytic transformations. Additionally, ion-mobility spectrometry (IMS) has emerged as a very powerful technique for monitoring self-assembly. IMS is ideal for examining the size and shape of non-covalent complexes. It offers the advantage of isomer separation on the millisecond timescale, and measurement of the assembly’s topology, and as such, enables the study of conformational dynamics within that time frame. Together ESI-MS and IMS represent two complementary analytical methods of monitoring SA reaction solutions on a millisecond timescale.
Automated Structural Activity Screening using Ion-mobility Mass Spectrometry
Our research targets a long-standing challenge in supramolecular chemistry by developing an automated approach for analyzing the structures of complex systems, using advanced ion mobility mass spectrometry and simple machine learning. Importantly, this method is scalable, making it suitable for high-throughput screening and accelerating the discovery of new supramolecular systems and hierarchies. The methodology is unbiased towards the system targeted and can applied to a wide variety of complex systems in solution, including those relevant to materials and drug discovery.
Unique techniques used in the group
-advanced mass spectrometry and ion-mobility mass spectrometry
-robotic analysis of dynamic combinatorial solutions, together with screening of large chemical data sets
-electronic structure and trajectory methods of computation for structure and function
along with a variety of kinetic, wet chemistry and chemical characterisation techniques.
Projects and collaborations include:
-Assembly and reactivity of n-confused porphyrins (P. Weis, KIT)
-Dynamic combinatorial solutions and self-assembly of bis-β-diketonates (J. Clegg, UQ)
-Unusual complexation behaviours of cyclotricatechylene clusters (B. Abrahams, UoM)
-Encapsulation of ions by cyclophanes in solution (T. Brotin, ENS Lyon)
-Effect of fluorine on catalytic and metal mediated reactions
-Development of ion mobility and mass spectrometric techniques for analysis of reaction intermediates in solution (W. A. Donald, UNSW)
Atom and Energy Efficiency in Chemical Reactions Guided by Gas Phase Analysis
We are interested in the rational design of efficient catalyst and enzyme-like molecules. Understanding the intrinsic properties of molecules, molecular building blocks and aggregates is key to realizing the bottom-up design of functional molecules and materials, and catalysts. We are developing specialised techniques to sample and analyze structures and properties of such molecular units from solution. We also examine the detail of such molecular units in isolation, for example, via the pristine gas phase environment of highly specialized or modified mass spectrometers, and also predicting their properties using computational chemistry.
UN Sustainable Development Goals (SDG)
We are motivated by the set of Goals developed United Nations around sustainable development. Along with helping create more efficient chemical reactions mentioned above, we are particularly interested in agrochemicals used in food crops, which have implications in meeting global food demand, environmental remediation, water quality and health. Our fundamental research is helping illuminate properties of various classes of agrochemicals already being used globally at scale. A big advantage in our lab is the properties of toxins such as heavy metals and pesticides can also be monitored in a safe manner inside of a mass spectrometer.
Equity, Diversity and Inclusion (EDI) in Research
We are driven to share a world where EDI is the norm and not an exception. We are consistently working towards a research group culture that honors the principles of diversity, equity, and inclusion. This includes having a supportive environment for all members to reach their full potential and be given opportunities to thrive. We are also on the lookout for research projects that support traditionally under-represented problems or scholars.
TECHNIQUES AND APPROACH
Mass spectrometry as a probe for molecular self-assembly
The significant industrial potential of self-assembly to fabricate highly functional materials is hampered by a lack of knowledge of critical reaction intermediates, mechanisms and kinetics. Our group’s research addresses this knowledge gap by developing methods to (1) directly observe the molecular evolution of model self-assembly reactions with high temporal and structural resolution and (2) interrogate the intrinsic gas phase functionality of the assemblies themselves, including aggregation, inclusion and disassembly behaviours. This will determine the critical link between the assemblies’ structure and function, and provide the rational framework needed for optimising and directing synthetic outcomes.
Electrospray ionization-mass spectrometry (ESI-MS) is an effective technique for characterising reaction intermediates in synthetic and catalytic transformations. Additionally, ion-mobility spectrometry (IMS) has emerged as a very powerful technique for monitoring self-assembly. IMS is ideal for examining the size and shape of non-covalent complexes. It offers the advantage of isomer separation on the millisecond timescale, and measurement of the assembly’s topology, and as such, enables the study of conformational dynamics within that time frame. Together ESI-MS and IMS represent two complementary analytical methods of monitoring SA reaction solutions on a millisecond timescale.
Automated Structural Activity Screening using Ion-mobility Mass Spectrometry
Our research targets a long-standing challenge in supramolecular chemistry by developing an automated approach for analyzing the structures of complex systems, using advanced ion mobility mass spectrometry and simple machine learning. Importantly, this method is scalable, making it suitable for high-throughput screening and accelerating the discovery of new supramolecular systems and hierarchies. The methodology is unbiased towards the system targeted and can applied to a wide variety of complex systems in solution, including those relevant to materials and drug discovery.
Unique techniques used in the group
-advanced mass spectrometry and ion-mobility mass spectrometry
-robotic analysis of dynamic combinatorial solutions, together with screening of large chemical data sets
-electronic structure and trajectory methods of computation for structure and function
along with a variety of kinetic, wet chemistry and chemical characterisation techniques.
Projects and collaborations include:
-Assembly and reactivity of n-confused porphyrins (P. Weis, KIT)
-Dynamic combinatorial solutions and self-assembly of bis-β-diketonates (J. Clegg, UQ)
-Unusual complexation behaviours of cyclotricatechylene clusters (B. Abrahams, UoM)
-Encapsulation of ions by cyclophanes in solution (T. Brotin, ENS Lyon)
-Effect of fluorine on catalytic and metal mediated reactions
-Development of ion mobility and mass spectrometric techniques for analysis of reaction intermediates in solution (W. A. Donald, UNSW)