is a package extending the effective Hamiltonian approach to catalytic complexes of transition
metals (with a transition metal atom with open d-shell) written by Andrei M. Tokmachev and Andrei L.
Catalysis is considered as a process of deformation of potential energy surface of the system "reactants/products"
through the interaction with catalyst. The interaction is mainly with the d-shell of a transition metal ion
surrounded by inactive (ancillary) ligands.
Source: Catal, by Andrei M. Tokmachev and Andrei L. Tchougreeff.
Publications: when using this program please quote
- A.L. Tchougréeff, I.A. Misurkin. The theory of the catalytic activity of transition metal complexes exemplified by the reaction of isomerization of quadricyclene to norbornadiene. Dokl. AN SSSR, 291 (1986) 1177-1181 [ Dokl. AN SSSR (Physical Chemistry), 291 (1986) 1151].
- A.M. Tokmachev, A.L. Tchougréeff. Method for calculation of electronic states of transition metal complexes containing chemically active ligands.
Zh. Fiz. Khim. 74 (2000) 66-70 [Russ. J. Phys. Chem. 74 (2000) ].
- A.M. Tokmachev, A.L. Tchougréeff and I.A. Misurkin. Effective Hamiltonian Approach to Catalytic Activity of Transition Metal Complexes. Int. J. Quant. Chem. 84 (2001) 99-109.
- A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski. Resonance theory of catalytic action of transition metal complexes as exemplified by that of metal porphyrins in quadricyclane/norbornadiene isomerization. Int. J. Quant. Chem. 113 (2013) 1833-1846.