Electronic structure calculations are carried out to study a class of N-heterocylcic carbene compounds employing density functional theory (DFT).  The calculated vibrational frequencies for the N-O stretch, which is the experimental probe of electron dontating strength of the donor ligand, are in excellent agreement with the experimental values.  The underlying mechanism of such a measure of the electron donating strength is analyzed in terms of electronic structures and thermodynamic properties.  Furthermore, the DFT results are used to predict the outcome of some of the reactions involving similar compounds.

Density-functional analysis of N-heterocyclic carbene compounds

247th National Meeting (2014)

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