Kinetics, Dynamics and Mechanism

Understanding chemical transformations at the molecular level

Quantum state resolved dynamics

Photo of experimental ion images

Precision gas-phase kinetics and reaction dynamics studies employ state-of-the-art experimental and quantum theoretical techniques to improve our understanding of molecular collisions at the most fundamental level.
In gas-phase studies, it is possible to select individual quantum states of reactant molecules and manipulate their translational motion using electric and magnetic fields before “reacting” them under controlled collision conditions. Product quantum states and momenta can be determined by a combination of spectroscopy and imaging methods yielding an almost complete picture of the dynamics for comparison with predictions based on high level theory.

Examples of systems studied in Oxford include inelastic scattering dynamics of small molecules and radicals, photofragmentation dynamics, Coulomb crystal studies of low temperature ion–molecule reactions, room temperature plasma diagnostics and structure and catalytic reactions of small transition metal clusters.

Much of the experimental work in this area relies on innovative technique and instrument development, which is underpinned by the Department’s excellent mechanical and electronics workshops.

Research groups:  Mark Brouard, Grant Ritchie, Brianna Heazlewood, Claire Vallance, Stuart Mackenzie, David Clary

Dynamical proteins

Photo showing dynamical protein research

Research groups within Oxford Chemistry study a wide variety of dynamical processes involving proteins. Several groups develop and apply modern mass spectrometric techniques to the study of protein aggregation in solution. Others use magnetic resonance techniques to probe the folding, and, importantly, mis-folding of proteins. Both aggregation and misfolding are implicated in a range of age-related degenerative disorders.

A collection of research groups in Oxford investigate the dynamics of spin-correlated radical pairs within blue-light receptor proteins called cryptochromes. The photochemical behaviour of these proteins is believed to lie at the heart of magnetosensitivity in animals. Magnetic field effects in a range of in vitro proteins are studied using a combination of modern optical techniques, including cavity-enhanced spectroscopies and ultrafast transient absorption, and quantum chemical approaches.
Protein dynamics are studied over a vast range of timescales. For example, ultrafast (fs-timescale) photoisomerisation processes are the basis of animal vision, whilst protein folding and mis-folding – the key to many age-related degenerative disorders – requires NMR detection on the timescale of many hours. 

Research Groups: Justin Benesch, Andrew Baldwin, Carol Robinson, Peter Hore, Chris Timmel, Stuart Mackenzie, Philipp Kukura, David Manolopoulos, Stephan Rauschenbach,  Lorna Smith

Reaction mechanisms in condensed phases

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Understanding reaction mechanisms is central to many areas of organic and inorganic chemistry; it is often the first step towards controlling selectivity and achieving an efficient chemical transformation. Research groups in Oxford use a wide range of techniques to probe reaction mechanisms in solution, including NMR, IR and UV-vis spectroscopy, mass spectrometry and electrochemistry, while solid state reaction dynamics are monitored by in-situ X-ray diffraction.

A key aspect of this research is the collection and analysis of kinetic data, and the computational modelling of postulated transition states.

Research Groups: Ed Anderson, Harry Anderson, Tim Claridge, Bill David, Steve Davies, Ben Davis, Darren Dixon, Nicky Farrer, Steve Faulkner, Steve Fletcher, Jose Goicoechea, Chris Schofield, Chris Timmel, Hamish Yeung, Charlotte Williams

Dynamics of electron and energy transfer

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The ability to control the transport of charge and energy over distances of a few nm is important for many applications, including the development of photovoltaic solar cells, sensors and molecular switches. This theme includes a wide range of research, from theoretical simulation to synthesis of prototypes for molecular transistors (in collaboration with the Department of Materials).

Research Groups:  Harry Anderson, William Barford, Richard Compton, Jason Davis, Robert Edkins, John McGrady