"Computations help to guide the development of new synthetic routes that are cheaper and avoid toxic transition metals. Insights we've gained through working with NSCCS have enabled us to identify a second generation of reagents that are more effective."
- Mike Ingleson

Dr Michael Ingleson's research includes discovery of new methodologies for synthesising conjugated boron containing organic materials. These materials have properties that are attractive in producing a range of devices used in industry, such as OLEDs, OPVs and OFETs (see bullet points).

This research, based at the University of Manchester and involving a number of PhD and post-doctoral researchers, involves designing large organic molecules both in silico (in computer) and in laboratory wet chemistry experiments. It requires detailed computations to verify that a molecule has the properties desired for it, or to identify problems in functionality that may lead to new research angles. Molecular properties that are tested in this combined approach include frontier orbital energies and character, aromaticity (via e.g. NICS calculations) and excited state energies. It is essential to establish these properties reliably to verify a material's suitability for industrial applications.

The computational analysis requires specialist software and high performance computing provided by the EPSRC National Service for Computational Chemistry Software at Imperial College London (NSCCS). In addition to computational resources, NSCCS's workshops provide software training to Dr Ingleson's growing research team.

The team have used NSCCS tools and training to pursue multiple projects. One is to discover new ways to make important synthetic intermediates, for substances widely used in the agrichemicals, pharma and materials sectors. "Computations help to guide the development of new synthetic routes that are cheaper and avoid toxic transition metals," says Dr Ingleson, who is Reader and Royal Society University Research Fellow at the University of Manchester School of Chemistry. "Insights we've gained through working with NSCCS have enabled us to identify a second generation of reagents that are more effective."

Another important use, in partnership with companies such as Cambridge Display Technology, is to help fabricate new materials such as borylated oligomers and polymers for semiconductors used in electronics. "These highly conjugated, organic molecules that have particular physical properties are useful for example in organic light emitting diodes (OLEDs), organic field effect transistors (OFETs) and organic photovoltaics (OPVs)."

"You need to know trends in their key properties. You can assess these properties using high-performance calculations," Dr Ingleson adds. "They reveal information on the energies and on the nature of the molecular orbitals."

How does NSCCS help validate this research specifically? "Sometimes you come across unprecedented reactions and you try to find a plausible mechanism of how reactant A converts into product B," he adds. "The wet chemistry is done first and you use calculations to rationalise the often broad range of outcomes," Ingleson explains.

"Then you have a first generation reaction or material that you want to improve. You make predictions about how things will work better and you test some key properties. We use the NSCCS supercomputer service to run calculations at a very high level on a number of these to guide development of the second generation of reagents / materials."

The computations use the Gaussian software. The research team requests CPU hours, they upload input files onto the NSCCS computer, and because of its speed the calculations are run in a practical time period. "If you tried doing these computations on a typical desktop PC with an Intel Core processor it would take several days, perhaps a week," says Ingleson.

Training is essential

Training is essential The University of Manchester has its own high performance computing facilities, but Ingleson's group says it does not have the expertise to run their computations on such a computer without the additional training and specialist support provided by a facility such as NSCCS. Their primary expertise is making molecules.

For Dr Ingleson, the training element of NSCCS is very important for the PhDs and post-docs working in this field. NSCCS provides training for researchers with different knowledge of the computations. "Computational training is particularly important for PhDs with no experience. For people with some knowledge of Density Functional Theory (DFT) calculations, NSCCS can help them improve. Or they can go in as total novices and ask for full tutorials. We have sent both. It is an irreplaceable service."

The Ingleson Group's research has a variety of applications. While OLEDs are increasingly the basis of display screens for electronic devices, the molecules that this team makes can also be used in red and near-infrared (NIR) emitters, which are of considerable current interest because of applications in night-vision, chemosensing, infrared signalling and optical telecommunications, says Ingleson.