DFT Calculations of Trinuclear Complexes

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Presentation transcript:

DFT Calculations of Trinuclear Complexes [Hg(C6F4)]3 [Au(bzim)]3 Electrost. Pot. (a.u.) -0.0300 0.0300

Electrostatic Potential Surfaces [Hg(C6F4)]3 green = positive [Au(bzim)]3 red = negative p-Electrostatic interaction

ADF Calculations {[Au(carb)]3}2 DIMER Green= positive Red=negative

OR p base p acid TRHg

SUPER WHOPPER!! p base p acid p base

SUPRAMOLECULAR CHAIN ASSEMBLIES p base p acid p base p acid Burini; Fackler; Omary; Staples et al. J. Am. Chem. Soc. 2000, 122, 11264-11265.