Our broad progress in the Synthesis and systematic Spectroscopic
Characterization of electrochemically-active transition-metal
complexes in modulated oxidation states has generated a wealth of
observational data concerning the Stability, Molecular Geometry,
Electronic and Vibrational Spectra and relative Ionisation Energies
(Redox Potentials).
The systematic and periodic patterns in molecular properties uncovered
in this way deserve equally high-quality theoretical analysis. Only
advanced-level calculations will suffice. For example, we have
established a family of "per-thio" precious-metal complexes with
properties radically different from their oxo-analogues. Thus
Co(SacSac)2 is unexpectedly monomeric and flat, making the
paramagnetic cobalt compound iso-structual with monomeric Ni(SacSac)2,
and with its palladium and platinum analogues. We wish to explore
these and related issues, in the period terminating Dec 31st, 03.
In particular, guided by Dr Tony Scott, we look to developing
methodologies for successful prediction/assignment of the detailed
IR-active and Raman-active vibrational spectra we have measured.
These scientific results will be immediately informative in their
right, and the skills and methodologies so acquired will applied as
soon as possible to other challenging compounds within the same
general field of interest.
Dr Peter Mahon (see overleaf) who suggested the new endeavour to GAH
will share the day-to-day responsibility for initiative and progress
in the project.