DFT Calculations of Trinuclear Complexes

1
DFT Calculations of Trinuclear Complexes
Hg(C6F4)3
Au(bzim)3
Electrost. Pot. (a.u.) -0.0300
0.0300
2
Electrostatic Potential Surfaces
Hg(C6F4)3 green positive Au(bzim)3 red
negative
p-Electrostatic interaction
3
ADF Calculations
Au(carb)32 DIMER
Green positive Rednegative
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, 11264-11265.