Structural Chemistry and Chemical Dynamics

The rational design of biological molecules and novel materials requires a fundamental understanding of precise nanoscale structure and probing the dynamics of molecular processes.

Structural chemistry allows the tailored design, synthesis and characterisation of materials with novel magnetic, electronic and (photo)catalytic properties. Experimental and theoretical investigations of chemical dynamics provide insight into crystal engineering, geological processes, supramolecular self-assembly.

Research in this theme utilises a range of characterisation techniques including NMR, EPR, diffraction (X-ray, electron and neutron), laser spectroscopy, mass spectrometry, electron microscopy, surface analysis (STM, AFM, NEXAFS, XPS) complemented by state-of-the-art computational methods. These tools are capable of high spatial or temporal resolution allowing the precise characterisation of the structure of biological molecules and novel materials and the dynamics of molecular transformations and materials processing.

Research aims to link the function of molecules and materials with structure. Rational design of new structures with novel properties is targeted with applications in areas such as fuel cells, batteries, catalysis, solar cells, magnetic materials. Research into the dynamics of chemical processes contributes crucially in optimising charge transport in materials and photocatalysis, in self-assembly at surfaces and in the crystallisation of pharmaceuticals.

At EaStCHEM, our particular research strengths in Structural Chemistry and Chemical Dynamics are in the areas of:

In-operando studies
Diffraction techniques
Spectroscopic characterisation
Electron Microscopy
Surfaces and interfaces
Theory and computation
Ultrafast imaging and spectroscopy
Reaction dynamics
Magnetic molecules and materials
Electrochemistry
Structural biology
Crystallisation

Research Theme Contact

Dr Andrew Alexander

EaStCHEM

Details of Structural Chemistry and Chemical Dynamics research at our EaStCHEM partner St Andrews can be found on their website at the link below.

Structural Chemistry and Chemical Dynamics at St Andrews

Structural Chemistry and Chemical Dynamics Researchers

Structural Chemistry and Chemical Dynamics Research Highlights

Selected research highlights from Edinburgh in the Structural Chemistry and Chemical Dynamics theme

Long range electronic phase separation in CaFe₃O₅ K. H. Hong, A. M. Arevalo-Lopez, J. Cumby, C. Ritter and J. P. Attfield Nature Communications, 2018, 9, 2975
Ellipsoidal analysis of coordination polyhedra J. Cumby and J. P. Attfield Nature Communications, 2017, 8, 14235
Structure and Friction of Stearic Acid and Oleic Acid Films Adsorbed on Iron Oxide Surfaces in Squalane M. Doig, C. P. Warrens and P. J. Camp Langmuir, 2014, 30, 186-195
Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments D. He, S. Hughes, S. Vanden-Hehir, A. Georgiev, K. Altenbach, E. Tarrant, C. L. Mackay, K. J. Waldron, D. J. Clarke and J. Marles-Wright eLife 2016;5:e18972
Directly probing spin dynamics in a molecular magnet with femtosecond time-resolution J. O. Johansson, J.-W. Kim, E. Allwright, D. M. Rogers, N. Robertson and J.-Y. Bigot Chem. Sci., 2016, 7, 7061
Imaging molecular motion: Femtosecond x-ray scattering of an electrocyclic chemical reaction M. P. Minitti, J. Budarz, A. Kirrander, J. Robinson, D. Ratner, T. J. Lane, D. Zhu, J. M. Glownia, M. Kozina, H. T. Lemke, M. Sikorski, Y. Feng, S. Nelson, K. Saita, B. Stankus, T. Northey, J. B. Hastings and P. M. Weber Phys. Rev. Lett., 2015, 114, 255501
Protodeboronation of Heteroaromatic, Vinyl, and Cyclopropyl Boronic Acids: pH–Rate Profiles, Autocatalysis, and Disproportionation P. A. Cox, A. G. Leach, A. D. Campbell, G. C. Lloyd-Jones J. Am. Chem. Soc. 2016, 138, 9145-9157
Understanding the adsorption process of small molecules in ZIF-8 using high pressure crystallography and computational modelling C. L. Hobday, C. Woodall, M. Frost, K. Kamenev, T. Düren, C. A. Morrison and S. Moggach Nat. Commun. 2018, 9, 1429
Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers C. H. Woodall, G. A. Craig, A. Prescimone, M. Misek, J. Cano, J. Faus, M. R. Probert, S. Parsons, S. Moggach, J. Martinez-Lillo, M. Murrie, K. V. Kamenev and E. K. Brechin Nature Communications 2016, 7, 13870
Structural basis for sialic acid-mediated self-recognition by complement factor H B. S. Blaum, J. P. Hannan, A. P. Herbert, D. Kavanagh, D. Uhrín and T. Stehle Nature Chem. Biol., 2015, 11, 77–82

Selected collaborative research highlights across EaStCHEM in the Structural Chemistry and Chemical Dynamics theme

Enhanced photoluminescence emission and thermal stability from introduced cation disorder in phosphors C. C. Lin, Y.-T. Tsai, H. E. Johnson, M.-H. Fang, F. J. Yu, W. Z. Zhou, P. Whitfield, Y. Li, J. Wang, R.-S. Liu, J. P. Attfield, J. Am. Chem. Soc. 2017, 139, 11766-11770.
Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C₆₀ M. Stefanou, H. J. Chandler, B. Mignolet, E. Williams, S. A. Nanoh, J. O. F. Thompson, F. Remacle, R. Schaub and E. E. B. Campbell, Nanoscale, 2019, 11, 2668-2678.
Li@C₆₀ as a multi-state molecular switch H. J. Chandler, M. S. Stefanou, E. E. B. Campbell and R. Schaub, Nature Communications, 2019, 10, 2283.
A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure D. A. Smith, L. F. Holroyd, T. van Mourik and Anita C. Jones Phys. Chem. Chem. Phys., 2016, 18, 14691-14700.
Pore shape modification of a microporous metal-organic framework using high pressure: accessing a new phase with oversized guest molecules S. C. McKellar, J. Sotelo, A. Greenaway, J. P.S. Mowat, O. Kvam, C. A. Morrison, P. A. Wright and S. A. Moggach, Chemistry of Materials, 2016, 28, 466.
Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational Study T. H. West, D. M. Walden, J. E. Taylor, A. C. Brueckner, R. C. Johnston, P. H.-Y. Cheong, G. C. Lloyd-Jones, A. D. Smith J. Am. Chem. Soc. 2017, 139, 4366-4375
Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear Aldehydes A. G. Jarvis, L. Obrecht, P. J. Deuss, W. Laan, E. K. Gibson, P. P. Wells and P. C. J. Kamer Angew. Chem.-Int. Ed. 2017, 56, 13596-13600