Prof Richard Wheatley, in collaboration with Prof. Tim Wright and Dr. Nick Besley at Nottingham and Prof. Brian Howard at Oxford, has recently started on EPSRC funded research entitled “A theoretical and experimental study of nitric oxide complexes”. This project will run for three and a half years and attracted funding of around £780k.
Nitric oxide (NO) is involved in a wide variety of important chemical processes, including the formation of smog and acid rain, and the depletion of ozone in the atmosphere, it is a component of the interstellar medium and of star-forming clouds, and it has a role in the control of blood circulation, sex, nerve transmission and the functioning of the immune system. The worldwide market for pharmaceuticals containing NO as an active ingredient exceeds 10 billion per year. However, our ability to understand and predict the activity of NO at a molecular level
is severely limited by the difficulty of describing the interactions of other molecules with its spatially degenerate open-shell electronic structure.
The work being carried out will develop and assess the theoretical methods that the team believe are the most promising for calculating intermolecular potentials of molecules with unpaired electrons, and apply the methods to interactions involving the chemically important molecule NO, whose unpaired electron can occupy two different 'pi' orbitals. These orbitals are equal in energy (degenerate) in the isolated NO molecule, but not when other molecules interact with it in weakly bound molecular complexes. The team will use a range of experimental methods to obtain information about these NO-X complexes, where X includes a number of diatomic molecules, rare gas atoms, and methane, and the NO molecule will be prepared in several different electronic and spin-orbit states.
Prof. Wheatley is fascinated by what happens when an NO molecules sticks to another molecule as the resulting behaviour goes against expectations. By studying these molecules he is hoping to learn more about the intricate, potentially far-reaching implications of exactly how all the different quantum mechanical and relativity related aspects of the bonding combine.
The work involves collaboration between research groups at the Universities of Nottingham and Oxford, with experience in the calculation of intermolecular potentials, quantum chemistry of excited electronic states, and spectroscopy of Van der Waals complexes. The breadth and depth of this expertise, supported by collaborations with other leading research groups and by nationally leading supercomputer facilities, offers the likelihood of substantial progress in this topical and exciting area of research.
Posted on Friday 13th November 2009