Verdazyl radicals, p-radicals that are based on a heterocyclic tetrazane structure, are one of the very few known classes of stable free radicals. Verdazyl radicals have been known since the 1960's, but have undergone somewhat of a renaissance with the discovery of verdazyl coordination chemistry in 1997. We are using computational methods to support actual experimental research and to gain new insight into the structure and properties of these unusual molecules. Here we report a computational approach to understanding the changes in electronic structure and spectra of verdazyl ligands upon coordination to a transition metal ion.

Computational studies of coordinated verdazyl radicals

245th National Meeting (2013)

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