1. 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, 2007 19.00 - 21.00 pm.

2. Early Atomic Theory

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

28. Biological Molecules Metal Surfaces Solids

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

47. 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), 113.9410 Results I : scalar ZORA

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

56. 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

57. 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

59. 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, 2343. high MWs good activities temperature: Temp  branching  monomer pressure: [Et]  branching  bulk of substituents: bulk  branching  MW 

60. Including Steric Bulk and Solvation : Typical Polymerization System

61. Polar copolymerization – diimine catalysts

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

63. L. Deng, T. K. Woo, L. Cavallo, P. Margl and T. Ziegler, Jacs 1997, 119, 6177-6186.

64. Including Steric Bulk and Solvation Continuum Model 1. COSMO : Klamt, A.; Schuurmann, G. J. Chem. Soc. Perkin Trans. 1993, 2, 799. 2. PCM : Tomasi, J. Chem. Rev. 1994, 94, 2027.

67. 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

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

71. Moving to Calgary Canada

72. Calgary Skyline

73. University of Calgary

74. Banff Rocky Mountain National Park

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