Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4 Density Functional Theory. Approaching Chemistry from.

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Presentation transcript:

Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4 Density Functional Theory. Approaching Chemistry from First Principle Thursday Februar 22, pm.

Early Atomic Theory

JACOBS LADDER OF DFT QUANTUM MECHANICAL HEAVEN LDA GGA Meta-GGA Hyper-GGA Rung 1 Rung 2 Rung 3 Rung 4 Rung 5

Biological Molecules Metal Surfaces Solids

Baerends et al. J.C.P 2005 Exp Calc Electronic Spectrum of Permanganate

Tungsten compounds W(CO) 6 W(CO) 5 PF 3 W(CO) 5 PCl 3 W(CO) 5 WI 3 cp-W(CO) 3 H WF 6 J.Autschbach, T. Ziegler, JCP (2000), Results I : scalar ZORA

Static DFT: Walking on the potential energy surface Static DFT: Walking on the potential energy surface

SN2 reaction: Cl - + CH 3 Cl  Cl-CH3 + Cl - Cl - + CH 3 Cl TS Cl-CH 3 + Cl - Thermolized canonical molecular dynamics. Constant T,V,N. T = O

SN2 reaction: Cl - + CH 3 Cl  Cl-CH3 + Cl - Cl - + CH 3 Cl TS Cl-CH 3 + Cl - IRC-MD (P  TS  P): Thermolized canonical molecular dynamics. Constant T,V,N. T > O

Brookhart Polymerization Catalyst C&EN Feb. 5, 1996: “Polymer Catalyst System: Dupont Eyes New Polyolefin Business” Brookhart catalyst highly linear to moderately branched Johnson, L. K.; Killian, C. M.; Brookhart, M. J. Am. Chem. Soc. 1995, 117, high MWs good activities temperature: Temp  branching  monomer pressure: [Et]  branching  bulk of substituents: bulk  branching  MW 

Including Steric Bulk and Solvation : Typical Polymerization System

Polar copolymerization – diimine catalysts

no substituents 0 K simulation (static) no solvent no counter-ion Including Steric Bulk and Solvation Traditional Computational Models gas phase model system

L. Deng, T. K. Woo, L. Cavallo, P. Margl and T. Ziegler, Jacs 1997, 119,

Including Steric Bulk and Solvation Continuum Model 1. COSMO : Klamt, A.; Schuurmann, G. J. Chem. Soc. Perkin Trans. 1993, 2, PCM : Tomasi, J. Chem. Rev. 1994, 94, 2027.

R=Me R=H A QM/MM study of Monomer Capture in Brookhart’s Catalyst R’ substituent effect found to be both electronic and steric effect indirect steric effect

Woo,Ziegler J,Phys.Chem. A,1997

Moving to Calgary Canada

Calgary Skyline

University of Calgary

Banff Rocky Mountain National Park

Autschbach et al. J. Phys.Chem. A 2005, 109, 4836 Full Simulated CD Spectrum for [Os(phen) 3 ] 2+