Tom Ziegler . Department of Chemistry, University of Calgary,Calgary,Alberta, Canada T2N 1N4.

Approximate density functional theory (DFT) [1] has over the past decade emerge as a tangible and versatile computational method in organic as well as inorganic chemistry. DFT affords molecular structures [2] vibrational frequencies [3 ] bond dissociation energies [4 ] as well as NMR [5a] and ESR parameters [5b] comparable in accuracy to high level ab initio methods, at a fraction of their cost. The method is further able to trace energy profiles for elementary reaction [6] steps and provide accurate estimates [7] of activation energies. DFT can also be used to simulate reaction dynamics [8] and incorporate solvent effects as well as the steric bulk of large ligands 10. ical Tool in Catalytic Reseathrough a combined DFT and Molecular Mechanics approach [9]. A discusion will be given of how DFT can be used to solve problems in coordination chemistry and catalysis [10].

References

1 (a)Ziegler,T. Chem. Rev. 1991,91,651

(b)Ziegler, Tom. Can.J.Chem 73(1995) 743.

2 Fan,L; Ziegler,T. J.Chem.Phys. 1991, 95,7401

3 (a) Fan,L; Ziegler,T. J.Chem.Phys. 1992,96,9005

(b) Fan,L; Ziegler,T. J.Phys.Chem. 1992,96,6937

(c)Berces,A.; Ziegler,T. Top.in Cur. Chem. 1996,182,42-85

4 Folga,E.; Ziegler,T. J.Am.Chem.Soc. 1993, 115, 5169

5. (a)G.Schreckenbach and T.Ziegler J.Phys.Chem. 1995,99,606

(b)G.Schreckenbach and T.Ziegler J.Phys.Chem. J.Phys.Chem. A 1997, 101, 3388-3399

6. (L.Deng and T.Ziegler Int. J.Quant. Chem, 1994, 52, 731

7 Fan, L; Ziegler,T. J.Am.Chem.Soc. 1992,114,10890

8 Margl, Peter, Lohrenz, John C.W. , Ziegler, Tom and Blöchl, Peter. J.Am.Chem.Soc. 1996,118,4434-4441.

9. Woo,T.K.; Margl,P.M.; Blöchl, P.M.; Ziegler,T.. Phys.Chem. B 1997, 101, 7877-7880.

10. Deng,L.; Woo,T.K.; Cavallo,L.; Margl,P.M.; Ziegler,T. J.Am.Chem.Soc. 1997,119, 6177-6186.

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