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 structures2 vibrational frequencies3 bond dissociation energies4 as well as NMR5a and ESR parameters5b 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 reaction6 steps and provide accurate estimates7 of activation energies. DFT can also be used to simulate reaction dynamics8,9 and incorporate solvent effects as well as the steric bulk of large ligands10. A discusion will be given of how DFT can be used to solve problems in NMR and ESR spectroscopy as well as catalysis in olefin polymerization and carbonylation related to platinum group metals.
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.
http://www.chem.ucalgary.ca/groups/ziegler/index.html