Presentation is loading. Please wait.

Presentation is loading. Please wait.

DFT Calculations of Trinuclear Complexes

Similar presentations


Presentation on theme: "DFT Calculations of Trinuclear Complexes"— Presentation transcript:

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

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

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

4 OR p base p acid TRHg

5 SUPER WHOPPER!! p base p acid p base

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


Download ppt "DFT Calculations of Trinuclear Complexes"

Similar presentations


Ads by Google