Sweet X-ray spectroscopy

We recently realised that Near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy at the C K-edge can distinguish between different saccharides because minute variations in average C-O bond lengths manifest as detectable shifts of the shape resonances associated with these bonds. This opens up the possibility for novel analytical approaches, for example to identify different types of sugars in drug formulations or foods:

NEXAFS Sensitivity to Bond Lengths in Complex Molecular Materials: A Study of Crystalline Saccharides
A. Gainar, J. S. Stevens, C. Jaye, D. A. Fischer & S. L. M. Schroeder
Journal of Physical Chemistry B 119 (2015), in press.

2015 Publications So Far…

The group has had a good run of publications this year. So far our 2015 output of papers includes:

Intermolecular Bonding of Hemin in Solution and in Solid State Probed by N K-edge X-ray Spectroscopies
R. Golnak, J. Xiao, K. Atak, J. S. Stevens, A. Gainar, S. L. M. Schroeder & E. F. Aziz
Physical Chemistry – Chemical Physics 17 (2015), accepted.
DOI: 10.1039/C5CP04529K
Fenton-Like Oxidation of 4−Chlorophenol: Homogeneous or Heterogeneous?
C.-C. Kuan, S.-Y. Chang, S. L. M. Schroeder
Industrial & Engineering Chemistry Research 54 (2015) 8122–8129.
DOI: 10.1021/acs.iecr.5b02378
Gold Deposition at a Free-Standing Liquid/Liquid Interface, Evidence for the Formation of Au(I) by Microfocus X-ray Spectroscopy (μXRF and μXAFS) and Cyclic Voltammetry
S. G. Booth, A. Uehara, S.-Y. Chang, J. F. W. Mosselmans, S. L. M. Schroeder, R. A. W. Dryfe
Journal of Physical Chemistry C 119 (2015) 16785–16792.
DOI: 10.1021/acs.jpcc.5b05127
Synthesis of Polyurea-Polyether Core Shell Nanoparticles via Spontaneous Nanoprecipitation
P. Locatelli, S. Woutters, C. Lindsay, S. L. M. Schroeder, J. H. Hobdell & A. Saiani
RSC Advances 5 (2015) 41668-41676.
DOI: 10.1039/c5ra03662c
Structure and Bonding in Au(I) Chloride Species: A Critical Examination of X-ray Absorption Spectroscopy (XAS) Data
S.-Y. Chang, A. Uehara, S. G. Booth, K. Ignatyev, J. F. W. Mosselmans, R. A. W. Dryfe, S. L. M. Schroeder
RSC Advances 5 (2015) 6912-6918.
DOI: 10.1039/C4RA13087A
Proton Transfer, Hydrogen Bonding, and Disorder: Nitrogen NEXAFS and XPS of Bipyridine-Acid Salts and Co-crystals
J. S. Stevens, L. K. Newton, C. Jaye, C. A. Muryn, D. A. Fischer & S. L. M. Schroeder
Crystal Growth & Design 15 (2015) 1776-1783.
DOI: 10.1021/cg5018278
Self-Association of Organic Solutes in Solution: A NEXAFS Study of Aqueous Imidazole
M. J. Thomason, C. R. Seabourne, B. M. Sattelle, G. A. Hembury, J. S. Stevens, A. J. Scott, E. F. Aziz & S. L. M. Schroeder
Faraday Discussions 179 (2015) 269-289..
DOI: 10.1039/C5FD00005J
Chemical Speciation and Bond Lengths of Organic Solutes by Core Level
Spectroscopy: pH- and Solvent-Influence on p-Aminobenzoic Acid

J. S. Stevens, A. Gainar, E. Suljoti, J. Xiao, R. Golnak, E. F. Aziz & S. L. M. Schroeder
Chemistry – A European Journal 21 (2015) 7256-7263.
DOI: 10.1002/chem.201405635

Matt Thomason passed PhD viva

On Friday, 22 March 2013 our group member Matt Thomason passed his PhD examination subject to minor corrections in his PhD thesis, Soft X-ray Spectroscopy of Molecular Species in Solution: Studies of Imidazole and Imidazole/Water Systems.

Congratulations Matt!

Review in Angewandte Chemie: Nucleation of Organic Crystals

Roger and Sven, together with Joop ter Horst (University of Delft), have published a review in Angewandte Chemie:

Nucleation of Organic Crystals – A Molecular Perspective
R.J. Davey, S.L.M. Schroeder & J.H. ter Horst
Angewandte Chemie – International Edition 52 (2013) 2166–2179.
DOI:10.1002/anie.201204824

German version:

Keimbildung organischer Kristalle aus molekularer Sichtweise
R.J. Davey, S.L.M. Schroeder & J.H. ter Horst
Angewandte Chemie 125 (2013) 2220–2234.
DOI:10.1002/ange.201204824

Paper accepted for Angewandte Chemie

A study demonstrating that XPS distinguishes reliably between proton transfer and H-bonding in organic systems has now been accepted for publication in Angewandte Chemie.

Crystallography Aided by Atomic Core Level Binding Energies: Proton Transfer vs. Hydrogen Bonding in Organic Crystal Structures
J.S. Stevens, S.J. Byard, C.S. Seaton, G. Sadiq, R.J. Davey, S.L.M. Schroeder
Angewandte Chemie – International Edition 50 (2011), 9916–9918.
DOI:10.1002/anie.201103981

Success! VERSOX Beamline at DIAMOND Funded

It was announced today that the VERSOX soft X-ray spectroscopy beamline project at DIAMOND Light Source Ltd has been funded. Sven was one of the original proposers of this project, and as a member of the VERSOX Working Group he contributed to developing the case for supporting this beamline project. This beamline will provide our research team with a unique instrument for studying local interactions in organic materials, their nucleation – and surface chemistry in general. What makes VERSOX unique is its versatility – extending the use of soft X-ray spectroscopy beyond its traditional confines in ultra-high vacuum surface physics and chemistry. For example, soft X-ray studies of ‘wet’ soft matter, practical catalytic systems, biomaterials, pharmaceuticals, liquids and solutions will become possible for the first time in the UK. Right from the design stage the project will also take account of the needs of applied science and industrial users. As such it matches perfectly onto our research philosophy, which brings together fundamental science with its practical application.

More information is available by following this link.

PhD+ award for Jo

Our recent PhD graduate Joanna Stevens has been awarded an EPSRC PhD+ grant to continue, now as a postdoc, her successful soft X-ray spectroscopy work on local structure in complex organic solids. Congratulations!

New Research Grant: Crystal Nucleation from Solution

We are partners in an EPSRC Critical Mass Grant of £2.3M that has been awarded to investigate kinetic pathways in crystal nucleation from solution. Our expertise in measurements by soft X-ray absorption spectroscopy and XPS play an important role in the proposed work, which will be carried out jointly with Roger Davey’s team, the University of Leeds, DIAMOND Light Source and HZB Berlin as project partners.

Follow this link for more information about the part of the grant held in Manchester

Follow this link for information about the sister grant held at Leeds University

Paper accepted in J Phys Chem B

Our paper reporting a multi-technique investigation of a new theophylline complex has been accepted in J. Phys. Chem. B:

Identification of Protonation State by XPS, Solid-state NMR, and DFT: Characterization of the Nature of a New Theophylline Complex by Experimental and Computational Methods
J.S. Stevens, S.J. Byard, C.A. Muryn, S.L.M. Schroeder
Journal of Physical Chemistry B 114 (2010), 13961–13969.
DOI: 10.1021/jp106465u

Joanna wins BACG Young Scientist of the Year award

Just two days after passing her PhD viva Jo has been awarded the Young Scientist of the Year 2010 prize of the British Association for Crystal Growth (BACG), for her recent papers on salt/co-crystal discrimination by XPS. The award included a plenary lecture at the BACG Annual Meeting 2010, a medal, a £250 cash prize, and a framed certificate. More details and visual evidence in the form of photographs will follow in due course on the BACG website.

Congratulations Jo !

The prize-winning papers are available here:

Salt or Co-Crystal? Determination of Protonation State by X-ray Photoelectron Spectroscopy (XPS)
J.S. Stevens, S.J. Byard, S.L.M. Schroeder
Journal of Pharmaceutical Sciences 11 (2010) 4453-4457.
DOI:10.1002/jps.22164

Characterization of Proton Transfer in Co-Crystals by X-ray photoelectron spectroscopy (XPS)
J.S. Stevens, S.J. Byard, S.L.M. Schroeder
Crystal Growth and Design 10 (2010), 1435–1442.
DOI:10.1021/cg901481q