Observation of products can be used to determine between several mechanisms. In order to test the electronically excited isotopic exchange model, [Fe(LL)3(LL)3-n]3+ and [Fe(LL)3(LL)3-n]2+ , where LL represents bipyridine, phenanthroline, or ethylenediamine were considered. Most of the possible complexes have not been synthesized before. Since the complexes have not been made before there is not a way to compare spectra to standardized results. Using computational methods, the IR and UV-vis spectra of the desired complexes can be predicted. Calculations were done using Shiva’s Gaussian 09 with B3LYP as the level of theory and using the basis sets 6-311+g(2d,p). All iron chelate geometries were optimized for the calculation of absorption IR spectra and UV-vis spectra for both high spin and low spin configurations. Using these calculations, trends in the data were found in structural details and spectra peaks.
