Chemical Deuteration

Coordinator: Hanna Wacklin (ESS)
Partners: ESS, ILL, STFC, FZJ

With the recent advances in neutron sources and instrumentation, and the start-up of ESS, there is an urgent need for deuterating complex molecular architectures for studying a range of advanced materials with neutron scattering.

DEUNET will address the issue by developing:

• A cost-effective platform to provide access to a broad range of materials and expertise
• New synthetic methods and products
• Synthesis of innovative materials in collaboration with partners
• Coordinated service for European neutron users

Task 1. Chemical deuteration by catalytic H-D exchange and synthesis of surfactants

Task leader: ISIS

A range of compounds will be synthesized on request. There are already a number of priorities for new compounds including oleic acid and non-ionic surfactants with deuterated headgroups.

The main tasks will be:

• Provision of starting materials to the other partners to enable the synthesis of compounds currently unavailable, for example polymers and selectively labelled lipids
• Expanding access to the existing compounds for European (non UK) researchers
• Improved syntheses for the production of deuterated unsaturated fatty acids
• Development of routes to novel bio-surfactants in collaboration with ILL and ESS

Task 2. Extraction and purification of small molecules from deuterated cell cultures

Task leader: ILL

We will set-up, in the framework of the Partnership for Soft Condensed Matter (PSCM), procedures for the separation, purification and analysis of small, deuterated biological molecules derived from cell cultures, which will complement the macromolecular deuteration capabilities. The main task will be to develop methods for the separation and purification of:

• Main amphiphilic lipid components of biological membranes
• Raft forming molecules such as gangliosides and cholesterol
• Polysaccharides

Task 3. Synthesis of complex deuterated molecules

Task leader: ESS

This task will focus on the chemical synthesis of complex deuterated molecules based on both biological and non-biological starting materials, and on developing novel deuteration methods.

Members of this taks will:

1. develop a range of methods for chemical reactions using deuterated materials, and
2. synthesize a selection of labelled compounds in collaboration. In particular, we will develop the enzyme-catalysed synthesis of chiral deuterated compounds, such as L- and D-lactic acid, which will be applicable to many other cell-free syntheses of biomolecules. Polylactic acid polymers (biodegradable plastics) will be polymerised.

Task 5.4. Polymer synthesis

Task leader: FZJ

In the framework of the platform, we will develop new synthesis procedures for deuterated monomers and polymers of topical interest that cannot be obtained via commercial suppliers, including isoprene, the basis of natural and synthetic rubbers, and polythiophenes, which are of high relevance for photovoltaic or LED applications. We will devise synthesis routes for thiophene-based labelled monomers. The technologies for the synthesis of the polymers are already established in our lab. In addition, we will synthesise polymer modification of lipids (PEGylated lipids) for biomedical applications and in the synthesis of biodegradable polymers based on polylactic acids, for which the enantiomerically pure L- and D- lactic acid monomers are synthesised.

Task 5. Network coordination and platform activities

Task leader: ESS

We will coordinate the WP activities and the establishment of the platform and in particular:

• Organise the networking events, annual meetings and dissemination of results
• Organise a User workshop to define scope and strategy for DEUNET
• Set up a network of collaboration network (neutron facilities, university laboratories, user organisations)
• Coordinate the establishment of the platform management, operation and access