DFT Calculations of Trinuclear Complexes - PowerPoint PPT Presentation

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DFT Calculations of Trinuclear Complexes

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DFT Calculations of Trinuclear Complexes [Hg(C6F4)]3 [Au(bzim)]3 Electrost. Pot. (a.u.)-0.0300 0.0300 Electrostatic Potential Surfaces ADF Calculations ... – PowerPoint PPT presentation

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Title: 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.
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